1-methyl-6-(propan-2-yl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 596172
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-13(2)19-9-8-16(20(25)23(19)3)21(26)24-11-10-15-14-6-4-5-7-17(14)22-18(15)12-24/h4-9,13,22H,10-12H2,1-3H3
• InChIKey: JDXWMOVWHYGKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-(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): 2.340883
• LogD (pH = 7.4): 2.3408833
• Log P: 2.3408833
• 摩尔折射率: 104.3328 cm^3
• 极化性: 39.95398 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.63
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 2