N-[2-(1H-indol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 683348
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ccc2c1cccc2)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20-13-18(15-25(20)14-16-5-8-22-9-6-16)21(27)23-10-12-24-11-7-17-3-1-2-4-19(17)24/h1-9,11,18H,10,12-15H2,(H,23,27)
• InChIKey: ZHNDJLXXLKVHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.506829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96080804
• LogD (pH = 7.4): 1.0687922
• Log P: 1.0704118
• 摩尔折射率: 102.4873 cm^3
• 极化性: 40.64504 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6