(2S,4S)-4-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 864955
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@H]1N(C[C@H](C1)N)C)Cl)c1ccccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1)C
• InChI: InChI=1S/C22H25ClN4O/c1-13-18-9-16(23)8-15(11-25-22(28)19-10-17(24)12-27(19)2)21(18)26-20(13)14-6-4-3-5-7-14/h3-9,17,19,26H,10-12,24H2,1-2H3,(H,25,28)/t17-,19-/m0/s1
• InChIKey: GASDKTCUUUWLOL-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.895289
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.24967363
• LogD (pH = 7.4): 1.0089477
• Log P: 2.9559882
• 摩尔折射率: 113.6121 cm^3
• 极化性: 46.56539 Å^3
• 极化表面积: 74.15 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: 3
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.71
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4