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

• ChemBase编号: 778906
• 分子式: C20H22ClF2N3O
• 平均质量: 393.8579864
• 单一同位素质量: 393.14194646
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc(c(cc1)F)F)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22ClF2N3O/c1-24-20(27)19-9-15(25-10-13-6-7-17(22)18(23)8-13)12-26(19)11-14-4-2-3-5-16(14)21/h2-8,15,19,25H,9-12H2,1H3,(H,24,27)/t15-,19-/m0/s1
• InChIKey: UVSBRUWHXGUEPN-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22002682
• LogD (pH = 7.4): 1.774975
• Log P: 3.2190359
• 摩尔折射率: 102.2907 cm^3
• 极化性: 39.403725 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: 3.67
• LOG S: -3.12
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6