(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(2-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 476397
• 分子式: C27H29ClFN3O2
• 平均质量: 481.9894632
• 单一同位素质量: 481.19323308
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(O)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccccc1O
• InChI: InChI=1S/C27H29ClFN3O2/c28-22-9-5-6-19(14-22)17-32-18-23(31-16-21-8-2-4-11-26(21)33)15-25(32)27(34)30-13-12-20-7-1-3-10-24(20)29/h1-11,14,23,25,31,33H,12-13,15-18H2,(H,30,34)/t23-,25-/m0/s1
• InChIKey: FVQKMVMDDNWZDO-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(2-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(2-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(2-hydroxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.31382
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6392231
• LogD (pH = 7.4): 2.8736393
• Log P: 3.7133234
• 摩尔折射率: 133.4228 cm^3
• 极化性: 51.73466 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 5.02
• LOG S: -4.54
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 9