N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 395326
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(=O)N(CCC1C(=O)NCc1cc2c(N(CC2)C)cc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C21H23N3O2/c1-23-11-9-16-13-15(7-8-19(16)23)14-22-20(25)18-10-12-24(21(18)26)17-5-3-2-4-6-17/h2-8,13,18H,9-12,14H2,1H3,(H,22,25)
• InChIKey: YJBLXRUYZVOGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.113018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3092048
• LogD (pH = 7.4): 2.3256288
• Log P: 2.325843
• 摩尔折射率: 102.2936 cm^3
• 极化性: 38.499763 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.32
• LOG S: -3.29
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4