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

• ChemBase编号: 675174
• 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)Cc1ncccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1ccccn1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-24(12-13-25-11-9-17-6-2-3-8-20(17)25)22(28)18-14-21(27)26(15-18)16-19-7-4-5-10-23-19/h2-11,18H,12-16H2,1H3
• InChIKey: SUPGETJRYFNSNO-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3578734
• LogD (pH = 7.4): 1.3753322
• Log P: 1.3755598
• 摩尔折射率: 106.8618 cm^3
• 极化性: 42.49001 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