C20H21NO4 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H- fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI)
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 339.39 | - |
| puing ghoil (ri dùil) | 549.8±40.0 °C | Brùth: 760 Torr |
| Dùmhlachd (Ro-innse) | 1.318±0.06 g/cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr |
| pKa (Air a ro-innse) | 14.53±0.40 | Teòthachd as searbhach: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomeric SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16- 6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
Iuchrach InChI
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Ainmean Eile air son an Fhois so
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans) - (ZCI);9H-Fluoren-9-ylmethyl (2S, 4R) -4-hydroxy-2- (hydroxymethyl)-1-pyrrolidinecarboxylate (ACI);(3R,5S)-N-Fmoc-3-Hidroxypyrrolidine-5-Methanol
| Togalaichean rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dùmhlachd |
| Lipinski |
| Structar Co-cheangailte |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 49.6 | pH 1;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | pH 2;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | pH 3;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | pH 4;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | pH 5;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | pH 6;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | pH 7;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | pH 8;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | pH 9;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 49.6 | 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 | 569 | pH 1;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 2;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 3;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 4;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 5;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 6;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 7;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 8;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 9;Teòthachd: 25 °C | (1) ACD |
| Còc | 569 | pH 10;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| logD | 2.53 | pH 1;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 2;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 3;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 4;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 5;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 6;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 7;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 8;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 9;Teòthachd: 25 °C | (1) ACD |
| logD | 2.53 | pH 10;Teòthachd: 25 °C | (1) ACD |
| logP | 2.534±0.636 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 0.078 g / l | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 1;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 2;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 3;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 4;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 5;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 6;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 7;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 8;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 9;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | pH 10;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.078 g / l | Uisge gun bhuain pH 7.00;Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 2.3 x 10-4 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 6;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 7;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 8;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 9;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 10;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | Uisge gun bhuain pH 7.00;Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 339.39 | ||
| pKa | 14.53±0.40 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | -3.10±0.60 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
| Brùthadh vapor | 6.35 x 10-13 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 | 1.318±0.06 g/cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
| Meud Molar | 257.3 ± 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 | 6 | (1) ACD | |
| H Luchd-gabhail | 5 | (1) ACD | |
| H Luchd-tabhartais | 2 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 7 | (1) ACD | |
| logP | 2.534±0.636 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 339.39 |
(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 | 70.0 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 | 549.8±40.0 °C | Brùth: 760 Torr | (1) ACD |
| Enthalpy vaporization | 87.32 ± 3.0 kJ / mol | Brùth: 760 Torr | (1) ACD |
| Flash puing | 286.3±27.3 °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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