C20H21NO4 searbhag 1-pirrolidinecarboxylic, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI)
| Prìomh Thogalaichean Fiosaigeach | Luach | Suidheachadh |
| Cuideam Moileciuil | 339.39 | - |
| Puing Goil (Ro-innse) | 549.8±40.0 °C | Brùthadh: 760 Torr |
| Dlùths (Ro-innse) | 1.318±0.06 g/cm3 | Teòthachd: 20 °C; Brùthadh: 760 Torr |
| pKa (Ro-innse) | 14.53±0.40 | Teòthachd as searbhaiche: 25 °C |
Gàire Canònach 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
Iuchair InChI
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Ainmean Eile airson an Stuth seo
searbhag 1-pyrrolidinecarboxylic, 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-Hydroxypyrrolidine-5-Methanol
| Togalaichean a tha rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dlùths |
| Lipinski |
| Co-cheangailte ri Structar |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Suidheachadh | 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 le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimigeach
| Seilbh | Luach | Suidheachadh | 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 | Suidheachadh | 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 |
| So-sgaoilteachd Intrinsic Tomad | 0.078 g/L | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.078 g/L | Uisge gun bhùfradh pH 7.00; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Intrinsic Molar | 2.3 x 10-4 mol/L | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Suidheachadh | Stòr |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 2.3 x 10-4 mol/L | Uisge gun bhùfradh pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Cuideam Moileciuil | 339.39 | ||
| pKa | 14.53±0.40 | Teòthachd as searbhaiche: 25 °C | (1) ACD |
| pKa | -3.10±0.60 | Teòthachd as Bunasaiche: 25 °C | (1) ACD |
| Brùthadh-smùide | 6.35 x 10-13 Torr | Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlùths
| Seilbh | Luach | Suidheachadh | Stòr |
| Dlùths | 1.318±0.06 g/cm3 | Teòthachd: 20 °C; Brùthadh: 760 Torr | (1) ACD |
| Meud Molar | 257.3±3.0 cm3/mol | Teòthachd: 20 °C; Brùthadh: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Seilbh | Luach | Suidheachadh | Stòr |
| Ceanglaichean a ghabhas rothladh gu saor | 6 | (1) ACD | |
| Gabhadairean H | 5 | (1) ACD | |
| Luchd-tabhartais H | 2 | (1) ACD | |
| Suim Tabhartaiche/Gabhadair H | 7 | (1) ACD | |
| logP | 2.534±0.636 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Moileciuil | 339.39 |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Co-cheangailte ri Structar
| Seilbh | Luach | Suidheachadh | Stòr |
| Raon Uachdar Pòlach | 70.0 A2 | (1) ACD | |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Seilbh | Luach | Suidheachadh | Stòr |
| Puing Goil | 549.8±40.0 °C | Brùthadh: 760 Torr | (1) ACD |
| Enthalpaidh an t-Smùideachaidh | 87.32±3.0 kJ/mol | Brùthadh: 760 Torr | (1) ACD |
| Puing Flash | 286.3±27.3 °C | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Speactra ri fhaighinn
1H NMR
13C NMR
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