![C38H49NO7 1- searbhag pyrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- searbhag pyrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI) Ìomhaigh sònraichte](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1- searbhag pyrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 631.80 | - |
| puing ghoil (ri dùil) | 779.4±60.0 °C | Brùth: 760 Torr |
| Dùmhlachd (Ro-innse) | 1.154 ± 0.06 g / cm3 | Teòthachd: 20 ° C; Brùth: 760 Torr |
| pKa (Air a ro-innse) | 4.78±0.10 | Teòthachd as searbhach: 25 °C |
Canonical SMILES O = C(O) CCCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C= C4
Isomeric SMILES C(OC[C@H]1N(C(CCCCCCCCC(O)=O)=O)C)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3) =CC=C(OC)C=C3)C4=CC=CC=C4
InChI
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-11-15-29,31-20-24-35(45- 2) 25-21-31) 46-28-32-26-33 (40) 27-39 (32) 36 (41) 16-12-7-5-3-4-6-8-13-17- 37(42)43/h9-11,14-15,18-25,32-33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43 )/t32-,33+/m0/s1
Iuchrach InChI
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Ainm eile do'n t-Suim so
(2S,4R) -2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)
| Togalaichean rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dùmhlachd |
| Lipinski |
| Structar Co-cheangailte |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 2.46 x 105 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 2.46 x 105 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 2.42 x 105 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 2.11 x 105 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 92400 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 14000 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1510 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 192 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 58.6 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 45.3 | pH 10; Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimigeach
| Seilbh | Luach | Staid | Stòr |
| Còc | 2.52 x 105 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Còc | 2.51 x 105 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Còc | 2.47 x 105 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Còc | 2.16 x 105 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Còc | 94500 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Còc | 14300 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Còc | 1550 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Còc | 196 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Còc | 59.9 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Còc | 46.3 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logD | 7.40 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| logD | 7.40 | pH 2; Teòthachd: 25 °C | (1) ACD |
| logD | 7.39 | pH 3; Teòthachd: 25 °C | (1) ACD |
| logD | 7.33 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | 6.97 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | 6.15 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | 5.19 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | 4.29 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | 3.77 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | 3.66 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | 7.397±0.598 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 1.3 x 10-4 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.3 x 10-4 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.3 x 10-4 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.3 x 10-4 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.5 x 10-4 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.5 x 10-4 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 2.3 x 10-3 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.021 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.17 g/l | pH 8; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.55 g / l | pH 9; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.69 g / l | pH 10; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.3 x 10-3 g/L | Uisge gun bhacadh pH 5.73; Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 2.1 x 10-7 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.1 x 10-7 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.1 x 10-7 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.1 x 10-7 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.4 x 10-7 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 5.5 x 10-7 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.6 x 10-6 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.4 x 10-5 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.7 x 10-4 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 8.7 x 10-4 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 1.1 x 10-3 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.1 x 10-6 mol/L | Uisge gun bhacadh pH 5.73; Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 631.80 | ||
| pKa | 4.78±0.10 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | -2.31±0.60 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
| Brùthadh vapor | 1.42 x 10-25 Torr | Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dùmhlachd
| Seilbh | Luach | Staid | Stòr |
| Dùmhlachd | 1.154 ± 0.06 g / cm3 | Teòthachd: 20 ° C; Brùth: 760 Torr | (1) ACD |
| Meud Molar | 547.3 ± 3.0 cm3 / mol | Teòthachd: 20 ° C; Brùth: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Seilbh | Luach | Staid | Stòr |
| Bannan Rotatable an-asgaidh | 20 | (1) ACD | |
| H Luchd-gabhail | 8 | (1) ACD | |
| H Luchd-tabhartais | 2 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 10 | (1) ACD | |
| logP | 7.397±0.598 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 631.80 |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Raon uachdar Polar | 106 A2 | (1) ACD | |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Seilbh | Luach | Staid | Stòr |
| Rubha Goil | 779.4±60.0 °C | Brùth: 760 Torr | (1) ACD |
| Enthalpy vaporization | 118.97 ± 3.0 kJ / mol | Brùth: 760 Torr | (1) ACD |
| Flash puing | 425.2±32.9 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ri fhaighinn
1H NMR
13C NMR
![C42H52N5O9P Cytidine, N-acetyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -O- methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] ( ACI)](https://cdn.globalso.com/nvchem/C42H52N5O9P-Cytidine-300x300.png)
![L-Ornithinamide, L-valyl-N5- (aminocarbonyl) -N- [4- (hydroxymethyl) phenyl] - (9CI, ACI) H335, H319, H315, H302](https://cdn.globalso.com/nvchem/L-Ornithinamide-300x300.jpg)
![C30H29FN2O7 Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′- fluoro- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H29FN2O7-Uridine-300x300.jpg)
![C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl] -L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl] - (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide-300x300.jpg)
![C44H49N5O7Si Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimethylethyl)dimethylsilyl] - (9CI, ACI)](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine-300x300.jpg)
![C47H60N7O10P Guanosine, 5 ′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -O- (2- methoxyethyl) -N- (2-methyl-1-oxopropyl) -, 3 ′ - [2-cyanoethyl N ,N-bis (1-methylethyl)phosphoramidite] (ACI)](https://cdn.globalso.com/nvchem/C47H60N7O10P-Guanosine-300x300.png)