(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 472678
• 分子式: C24H26ClN3O
• 平均质量: 407.93574
• 单一同位素质量: 407.17644015
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc2c(cc1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H26ClN3O/c1-26-24(29)23-13-22(16-28(23)15-18-5-4-8-21(25)12-18)27-14-17-9-10-19-6-2-3-7-20(19)11-17/h2-12,22-23,27H,13-16H2,1H3,(H,26,29)/t22-,23-/m0/s1
• InChIKey: JXYQAFZWLFJJCG-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-methyl-4-[(2-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.100645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76686865
• LogD (pH = 7.4): 2.0168927
• Log P: 3.9231086
• 摩尔折射率: 118.3081 cm^3
• 极化性: 47.588615 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: 4.62
• LOG S: -3.7
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6