(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 746911
• 分子式: C31H31ClFN3O
• 平均质量: 516.0487432
• 单一同位素质量: 515.21396853
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc2c(cc1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H31ClFN3O/c32-27-10-5-6-23(17-27)20-36-21-28(35-19-22-12-13-24-7-1-2-9-26(24)16-22)18-30(36)31(37)34-15-14-25-8-3-4-11-29(25)33/h1-13,16-17,28,30,35H,14-15,18-21H2,(H,34,37)/t28-,30-/m0/s1
• InChIKey: OUENUPNXMHMNEB-JDXGNMNLSA-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-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(2-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.475015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9228528
• LogD (pH = 7.4): 4.172735
• Log P: 6.0789447
• 摩尔折射率: 147.8921 cm^3
• 极化性: 58.652542 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 6.86
• LOG S: -6.38
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9