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

• ChemBase编号: 444387
• 分子式: C27H27ClF3N3O
• 平均质量: 501.9709896
• 单一同位素质量: 501.17947484
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1)F)F)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H27ClF3N3O/c28-21-6-3-4-19(12-21)16-34-17-22(33-15-18-8-9-24(30)25(31)13-18)14-26(34)27(35)32-11-10-20-5-1-2-7-23(20)29/h1-9,12-13,22,26,33H,10-11,14-17H2,(H,32,35)/t22-,26-/m0/s1
• InChIKey: YOISIDPICKCKBQ-NVQXNPDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.462704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3751009
• LogD (pH = 7.4): 3.9307456
• Log P: 5.374872
• 摩尔折射率: 131.8747 cm^3
• 极化性: 50.487606 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: 5.91
• LOG S: -5.86
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9