2-(cyclohex-1-ene-1-carbonyl)-1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 330439
• 分子式: C25H26N2O
• 平均质量: 370.48674
• 单一同位素质量: 370.20451346
• SMILES: c12C(N(C(=O)C3=CCCCC3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)C1=CCCCC1
• InChI: InChI=1S/C25H26N2O/c1-17-9-5-6-12-19(17)24-23-21(20-13-7-8-14-22(20)26-23)15-16-27(24)25(28)18-10-3-2-4-11-18/h5-10,12-14,24,26H,2-4,11,15-16H2,1H3
• InChIKey: RUDIJOHEUIISQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-ene-1-carbonyl)-1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-(cyclohex-1-ene-1-carbonyl)-1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(1-cyclohexen-1-ylcarbonyl)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179821
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.4617386
• LogD (pH = 7.4): 5.46174
• Log P: 5.46174
• 摩尔折射率: 114.5476 cm^3
• 极化性: 44.89363 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.13
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2