1-methyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 532396
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H23N3O2/c1-24-20-9-5-2-6-14(20)12-16(21(24)26)22(27)25-11-10-19-17(13-25)15-7-3-4-8-18(15)23-19/h3-4,7-8,12,23H,2,5-6,9-11,13H2,1H3
• InChIKey: WSQFUZGZVRCLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.514107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9714125
• LogD (pH = 7.4): 1.971413
• Log P: 1.971413
• 摩尔折射率: 107.0524 cm^3
• 极化性: 41.06424 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: 2.36
• LOG S: -3.85
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 1