1-(2,4-dimethoxyphenyl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 225567
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)C1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1N1CC(CC1=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O4/c1-30-16-7-8-21(22(12-16)31-2)27-13-15(11-23(27)28)24(29)26-10-9-20-18(14-26)17-5-3-4-6-19(17)25-20/h3-8,12,15,25H,9-11,13-14H2,1-2H3
• InChIKey: SBYCQUVZVYXHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxyphenyl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(2,4-dimethoxyphenyl)-4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

登记号

• PubChem SID: 164281477
• PubChem CID: 42931993

理论计算性质

• Acid pKa: 15.513402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5601674
• LogD (pH = 7.4): 1.5601674
• Log P: 1.5601674
• 摩尔折射率: 116.5567 cm^3
• 极化性: 45.83236 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds