(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 727221
• 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)NCc1c(ccc(c1)F)F)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cc(F)ccc1F
• InChI: InChI=1S/C20H22ClF2N3O/c1-24-20(27)19-9-16(25-10-14-8-15(22)6-7-18(14)23)12-26(19)11-13-4-2-3-5-17(13)21/h2-8,16,19,25H,9-12H2,1H3,(H,24,27)/t16-,19-/m0/s1
• InChIKey: JLEXECABSWMOSY-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-4-[(2,5-difluorobenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.70403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.543915
• LogD (pH = 7.4): 2.2728403
• Log P: 3.2190359
• 摩尔折射率: 102.2907 cm^3
• 极化性: 39.406094 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: 3.74
• LOG S: -3.03
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6