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

• ChemBase编号: 493337
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@H]1N(CCC1)C)C)c1ccccc1
• Canonical SMILES: CN1CCC[C@H]1C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-15-12-18(14-24-23(27)20-10-7-11-26(20)3)22-19(13-15)16(2)21(25-22)17-8-5-4-6-9-17/h4-6,8-9,12-13,20,25H,7,10-11,14H2,1-3H3,(H,24,27)/t20-/m0/s1
• InChIKey: XGPHLULCPLSMIG-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585191
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6714308
• LogD (pH = 7.4): 3.43333
• Log P: 4.1199446
• 摩尔折射率: 110.8731 cm^3
• 极化性: 45.023785 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: 3.66
• LOG S: -4.96
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4