![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI) Ìomhaigh sònraichte](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 641.75 | - |
| puing ghoil (ri dùil) | 768.7±60.0 °C | Brùth: 760 Torr |
| Dùmhlachd (Ro-innse) | 1.237 ± 0.06 g / cm3 | Teòthachd: 20 ° C; Brùth: 760 Torr |
| pKa (Air a ro-innse) | 14.50±0.40 | Teòthachd as searbhach: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC =C(OC)C=C7
Isomeric SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5- 11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,31-32,39,43H, 24-27H2,1-2H3/t31-,32+/m0/s1
Iuchrach InChI
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Ainmean Eile air son an Fhois so
1-Pyrrolidinecarboxylic acid, 2-[bis (4-methoxyphenyl) phenylmethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S-trans) - (ZCI); 9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Togalaichean rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dùmhlachd |
| Lipinski |
| Structar Co-cheangailte |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | 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 | 7.70 x 105 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.70 x 105 | pH 10; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| logD | 8.29 | pH 1; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 2; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 3; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | 8.29 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | 8.289±0.729 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 4.7 x 10-6 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.7 x 10-6 g/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 7.3 x 10-9 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.3 x 10-9 mol/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 641.75 | ||
| pKa | 14.50±0.40 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | -3.24±0.60 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
| Brùthadh vapor | 7.42 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 | 1.237 ± 0.06 g / cm3 | Teòthachd: 20 ° C; Brùth: 760 Torr | (1) ACD |
| Meud Molar | 518.4 ± 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 | 12 | (1) ACD | |
| H Luchd-gabhail | 7 | (1) ACD | |
| H Luchd-tabhartais | 1 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 8 | (1) ACD | |
| logP | 8.289±0.729 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 641.75 |
(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 | 77.5 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 | 768.7±60.0 °C | Brùth: 760 Torr | (1) ACD |
| Enthalpy vaporization | 117.42 ± 3.0 kJ / mol | Brùth: 760 Torr | (1) ACD |
| Flash puing | 418.7±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
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