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

• ChemBase编号: 227260
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C1C(=O)N(C(=O)C1)C)C2c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C22H20ClN3O2/c1-25-19(27)12-18(22(25)28)26-11-10-16-15-4-2-3-5-17(15)24-20(16)21(26)13-6-8-14(23)9-7-13/h2-9,18,21,24H,10-12H2,1H3
• InChIKey: XLPCOGPJUAAQEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283170
• PubChem CID: 71671155

理论计算性质

• Acid pKa: 16.18624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3359716
• LogD (pH = 7.4): 3.394404
• Log P: 3.3952022
• 摩尔折射率: 108.2169 cm^3
• 极化性: 42.979797 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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