2-(cyclohex-1-en-1-yl)-1-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 682422
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: c12C(N(C(=O)CC3=CCCCC3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C27H30N2O3/c1-31-23-14-8-12-21(27(23)32-2)26-25-20(19-11-6-7-13-22(19)28-25)15-16-29(26)24(30)17-18-9-4-3-5-10-18/h6-9,11-14,26,28H,3-5,10,15-17H2,1-2H3
• InChIKey: YMXWKWSNZLGRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-(1-cyclohexen-1-ylacetyl)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.178113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.56561
• LogD (pH = 7.4): 4.5656104
• Log P: 4.5656104
• 摩尔折射率: 126.982 cm^3
• 极化性: 49.944935 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.5
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3