3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 404500
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1c[n+]([O-])ccc1)C2C1CCCCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(17-9-6-13-25(28)15-17)26-14-12-19-18-10-4-5-11-20(18)24-21(19)22(26)16-7-2-1-3-8-16/h4-6,9-11,13,15-16,22,24H,1-3,7-8,12,14H2
• InChIKey: RNQIXVNWKLRETN-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}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-1-ium-1-olate
• 别名: 1-cyclohexyl-2-[(1-oxido-3-pyridinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.28428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7505813
• LogD (pH = 7.4): 2.750584
• Log P: 2.750584
• 摩尔折射率: 110.3866 cm^3
• 极化性: 42.637592 Å^3
• 极化表面积: 63.04 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: 1
• Log P: 3.52
• LOG S: -6.16
• 极化表面积: 63.04 Å^2
• 可自由旋转的化学键: 2