(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-phenylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 508301
• 分子式: C31H31ClN4O
• 平均质量: 511.05704
• 单一同位素质量: 510.21863931
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H31ClN4O/c32-28-14-10-24(11-15-28)21-36-22-29(17-30(36)31(37)35-20-25-5-4-16-33-18-25)34-19-23-8-12-27(13-9-23)26-6-2-1-3-7-26/h1-16,18,29-30,34H,17,19-22H2,(H,35,37)/t29-,30-/m0/s1
• InChIKey: FPZMRYYUNUIXLY-KYJUHHDHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-phenylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-phenylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-biphenylylmethyl)amino]-1-(4-chlorobenzyl)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.620288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.888522
• LogD (pH = 7.4): 3.2856493
• Log P: 5.087658
• 摩尔折射率: 149.4498 cm^3
• 极化性: 59.743015 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.72
• LOG S: -5.64
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9