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

• ChemBase编号: 789444
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c2c(c(cc1)OC)cccc2)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C25H28ClN3O2/c1-27-25(30)23-13-19(16-29(23)15-18-7-3-6-10-22(18)26)28-14-17-11-12-24(31-2)21-9-5-4-8-20(17)21/h3-12,19,23,28H,13-16H2,1-2H3,(H,27,30)/t19-,23-/m0/s1
• InChIKey: MNGJIAKUZZOEEV-CVDCTZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.985413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5733759
• LogD (pH = 7.4): 1.6836864
• Log P: 3.7654374
• 摩尔折射率: 124.7713 cm^3
• 极化性: 50.090336 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -3.22
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6