3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 333344
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O/c1-14-8-15(2)20-17(9-14)10-18(21(25)23-20)13-24(19-5-6-19)12-16-4-3-7-22-11-16/h3-4,7-11,19H,5-6,12-13H2,1-2H3,(H,23,25)
• InChIKey: QRVOIWVSUMHQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1344455
• LogD (pH = 7.4): 2.8674347
• Log P: 3.419876
• 摩尔折射率: 102.8871 cm^3
• 极化性: 38.393314 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5