3-[1-(4-chlorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 227806
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CCN(C1C(=O)N(C(=O)C1)C)C2c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C(c1[nH]2)c1ccc(cc1)Cl)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C23H22ClN3O3/c1-26-20(28)12-19(23(26)29)27-10-9-16-17-11-15(30-2)7-8-18(17)25-21(16)22(27)13-3-5-14(24)6-4-13/h3-8,11,19,22,25H,9-10,12H2,1-2H3
• InChIKey: NQBZHUBXTQHFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chlorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-[1-(4-chlorophenyl)-6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione

登记号

• PubChem SID: 164283716
• PubChem CID: 71671156

理论计算性质

• Acid pKa: 16.398335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1916628
• LogD (pH = 7.4): 3.2369223
• Log P: 3.237531
• 摩尔折射率: 114.6801 cm^3
• 极化性: 45.496536 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 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