3-[1-(3,4-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 227552
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C1C(=O)N(C(=O)C1)C)C2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCc2c1[nH]c1c2cccc1)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H25N3O4/c1-26-21(28)13-18(24(26)29)27-11-10-16-15-6-4-5-7-17(15)25-22(16)23(27)14-8-9-19(30-2)20(12-14)31-3/h4-9,12,18,23,25H,10-11,13H2,1-3H3
• InChIKey: IXWLIDCBWBLTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,4-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-[1-(3,4-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione

登记号

• PubChem SID: 164283462
• PubChem CID: 71671153

理论计算性质

• Acid pKa: 16.186213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3853483
• LogD (pH = 7.4): 2.4745505
• Log P: 2.475815
• 摩尔折射率: 116.3385 cm^3
• 极化性: 46.15489 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds