ethyl 3,5-dimethyl-4-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrrole-2-carboxylate

• ChemBase编号: 532819
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)c(c([nH]c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H26N4O3/c1-4-33-26(32)22-15(2)21(16(3)28-22)25(31)30-14-12-18-17-9-5-6-10-19(17)29-23(18)24(30)20-11-7-8-13-27-20/h5-11,13,24,28-29H,4,12,14H2,1-3H3
• InChIKey: DZNZJASZXMWJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.150054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9222665
• LogD (pH = 7.4): 3.9276075
• Log P: 3.9277446
• 摩尔折射率: 127.0959 cm^3
• 极化性: 48.94682 Å^3
• 极化表面积: 91.08 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: 2
• Log P: 3.83
• LOG S: -7.94
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 3