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

• ChemBase编号: 317504
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)C2CCCCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H29N3O2/c1-30-17-22(27(32)21-12-6-8-14-24(21)30)28(33)31-16-15-20-19-11-5-7-13-23(19)29-25(20)26(31)18-9-3-2-4-10-18/h5-8,11-14,17-18,26,29H,2-4,9-10,15-16H2,1H3
• InChIKey: PVRGLDBHDHTLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1-methylquinolin-4-one
• 别名: 3-[(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.284289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9706855
• LogD (pH = 7.4): 4.97069
• Log P: 4.9706903
• 摩尔折射率: 131.2448 cm^3
• 极化性: 50.898098 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: 3.99
• LOG S: -6.9
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 2