2-(3,4-dimethoxyphenyl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 322512
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: c12C(N(C(=O)Cc3cc(c(cc3)OC)OC)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H27N3O3/c1-17-7-6-10-22(28-17)27-26-20(19-8-4-5-9-21(19)29-26)13-14-30(27)25(31)16-18-11-12-23(32-2)24(15-18)33-3/h4-12,15,27,29H,13-14,16H2,1-3H3
• InChIKey: SGRHSIAVSBSXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(3,4-dimethoxyphenyl)acetyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6226172
• LogD (pH = 7.4): 3.6504183
• Log P: 3.650785
• 摩尔折射率: 127.0641 cm^3
• 极化性: 50.314198 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.44
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3