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

• ChemBase编号: 427704
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c12C(N(C(=O)Cc3cnccc3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C26H25N3O3/c1-31-22-11-5-9-20(26(22)32-2)25-24-19(18-8-3-4-10-21(18)28-24)12-14-29(25)23(30)15-17-7-6-13-27-16-17/h3-11,13,16,25,28H,12,14-15H2,1-2H3
• InChIKey: XGWYLIUSFDYPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.20472
• LogD (pH = 7.4): 3.2846067
• Log P: 3.2857535
• 摩尔折射率: 122.9197 cm^3
• 极化性: 48.546707 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: 4.09
• LOG S: -5.57
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3