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

• ChemBase编号: 777735
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12C(N(C(=O)C3=CCCC3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1=CCCC1
• InChI: InChI=1S/C25H26N2O3/c1-29-21-13-7-11-19(24(21)30-2)23-22-18(17-10-5-6-12-20(17)26-22)14-15-27(23)25(28)16-8-3-4-9-16/h5-8,10-13,23,26H,3-4,9,14-15H2,1-2H3
• InChIKey: JYWIOUVHXKNACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1884065
• LogD (pH = 7.4): 4.1884074
• Log P: 4.1884074
• 摩尔折射率: 117.8318 cm^3
• 极化性: 46.254467 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.96
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2