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

• ChemBase编号: 751373
• 分子式: C20H23ClFN3O
• 平均质量: 375.8675232
• 单一同位素质量: 375.15136827
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H23ClFN3O/c1-23-20(26)19-10-18(24-11-14-5-7-17(22)8-6-14)13-25(19)12-15-3-2-4-16(21)9-15/h2-9,18-19,24H,10-13H2,1H3,(H,23,26)/t18-,19-/m0/s1
• InChIKey: NZBKIYGXADWCCZ-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.015963133
• LogD (pH = 7.4): 1.4046979
• Log P: 3.0763338
• 摩尔折射率: 102.0743 cm^3
• 极化性: 39.701157 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -2.89
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6