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

• ChemBase编号: 856750
• 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)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22ClF2N3O/c1-24-20(27)19-9-16(25-10-13-5-6-17(22)18(23)8-13)12-26(19)11-14-3-2-4-15(21)7-14/h2-8,16,19,25H,9-12H2,1H3,(H,24,27)/t16-,19-/m0/s1
• InChIKey: XZXVXMKHDPZYJU-LPHOPBHVSA-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-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(3,4-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-[(3,4-difluorobenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -3.22
• 极化表面积: 44.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.9165325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21920495
• LogD (pH = 7.4): 1.7749037
• Log P: 3.2190359
• 摩尔折射率: 102.2907 cm^3
• 极化性: 39.399883 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6