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

• ChemBase编号: 788324
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(c(cc1)F)F)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2N3O/c1-23-20(26)19-10-16(13-25(19)12-14-5-3-2-4-6-14)24-11-15-7-8-17(21)18(22)9-15/h2-9,16,19,24H,10-13H2,1H3,(H,23,26)/t16-,19+/m1/s1
• InChIKey: BJLZIZMTEWSCBS-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.607793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47949123
• LogD (pH = 7.4): 1.1617609
• Log P: 2.6149912
• 摩尔折射率: 97.4859 cm^3
• 极化性: 37.497738 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: 2.95
• LOG S: -2.52
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6