3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 357276
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2nc(ccc2)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C27H26N4O2/c1-16-7-6-12-23(28-16)25-24-19(18-9-3-5-11-22(18)29-24)13-14-31(25)27(33)20-15-17-8-2-4-10-21(17)30-26(20)32/h3,5-7,9,11-12,15,25,29H,2,4,8,10,13-14H2,1H3,(H,30,32)
• InChIKey: GEQSTNCVOFMQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.879888
• LogD (pH = 7.4): 2.907566
• Log P: 2.9080374
• 摩尔折射率: 128.3156 cm^3
• 极化性: 49.68325 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -7.67
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2