(2S,4S)-4-(benzylamino)-1-[(3-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 859167
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccccc1
• InChI: InChI=1S/C20H24ClN3O/c1-22-20(25)19-11-18(23-12-15-6-3-2-4-7-15)14-24(19)13-16-8-5-9-17(21)10-16/h2-10,18-19,23H,11-14H2,1H3,(H,22,25)/t18-,19-/m0/s1
• InChIKey: DLRQIRXBECXSAX-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.039808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21218102
• LogD (pH = 7.4): 1.0767983
• Log P: 2.933632
• 摩尔折射率: 101.8579 cm^3
• 极化性: 40.046787 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: 3.45
• LOG S: -2.53
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6