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

• ChemBase编号: 563486
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(C(=O)N(CCn2ccc3c2cccc3)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-24(12-13-25-11-8-18-4-2-3-5-20(18)25)22(28)19-14-21(27)26(16-19)15-17-6-9-23-10-7-17/h2-11,19H,12-16H2,1H3
• InChIKey: FGULVTJKQVUXKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.184484
• LogD (pH = 7.4): 1.2924683
• Log P: 1.2940879
• 摩尔折射率: 107.384 cm^3
• 极化性: 42.488884 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.17
• LOG S: -1.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6