3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 724800
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1C(Cc2ccccc2)(CCC(=O)N(Cc2c3c(nccc3)ccc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cccc2c1cccn2)C)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-28(18-20-9-5-11-22-21(20)10-6-16-26-22)24(30)13-15-25(14-12-23(29)27-25)17-19-7-3-2-4-8-19/h2-11,16H,12-15,17-18H2,1H3,(H,27,29)
• InChIKey: JWFWVXVEOMVUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(2-benzyl-5-oxo-2-pyrrolidinyl)-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.354848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.92517
• LogD (pH = 7.4): 2.9430225
• Log P: 2.9432554
• 摩尔折射率: 116.8738 cm^3
• 极化性: 46.666473 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.26
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7