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

• ChemBase编号: 747453
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1NC(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-13-10-16(12-23-22(27)18-8-9-19(26)24-18)21-17(11-13)14(2)20(25-21)15-6-4-3-5-7-15/h3-7,10-11,18,25H,8-9,12H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: GZSJAGIJSCLNTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731922
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.944368
• LogD (pH = 7.4): 2.9443502
• Log P: 2.9443681
• 摩尔折射率: 105.6019 cm^3
• 极化性: 42.779396 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4