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

• ChemBase编号: 465357
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c12C(N(C(=O)CC3CCCC3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CC1CCCC1
• InChI: InChI=1S/C26H30N2O3/c1-30-22-13-7-11-20(26(22)31-2)25-24-19(18-10-5-6-12-21(18)27-24)14-15-28(25)23(29)16-17-8-3-4-9-17/h5-7,10-13,17,25,27H,3-4,8-9,14-16H2,1-2H3
• InChIKey: YGIYSCNXDWVZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-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-cyclopentyl-1-[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-(cyclopentylacetyl)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.178117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.526621
• LogD (pH = 7.4): 4.5266213
• Log P: 4.5266213
• 摩尔折射率: 121.531 cm^3
• 极化性: 48.33679 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: 3.94
• LOG S: -6.09
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3