(2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 662796
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@H]1N(CCC1)C)Cl)c1ccccc1
• Canonical SMILES: CN1CCC[C@H]1C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H24ClN3O/c1-14-18-12-17(23)11-16(13-24-22(27)19-9-6-10-26(19)2)21(18)25-20(14)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,25H,6,9-10,13H2,1-2H3,(H,24,27)/t19-/m0/s1
• InChIKey: AGHAEEBPXPXGGG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.891337
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8152192
• LogD (pH = 7.4): 3.5694714
• Log P: 4.2105675
• 摩尔折射率: 110.6367 cm^3
• 极化性: 45.045303 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.38
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4