1-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 462972
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(=O)n(cc1)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C18H17N3O2/c1-20-8-6-12(10-17(20)22)18(23)21-9-7-14-13-4-2-3-5-15(13)19-16(14)11-21/h2-6,8,10,19H,7,9,11H2,1H3
• InChIKey: UWJOJKXBAVFOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-2-one
• 别名: 1-methyl-4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0991255
• LogD (pH = 7.4): 1.0991261
• Log P: 1.0991261
• 摩尔折射率: 89.443 cm^3
• 极化性: 34.420845 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.04
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 1