1-(4-fluorophenyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase编号: 219149
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18FN3O2/c22-13-5-7-14(8-6-13)25-20(26)11-19(21(25)27)24-10-9-18-16(12-24)15-3-1-2-4-17(15)23-18/h1-8,19,23H,9-12H2
• InChIKey: PLBFXKZGLXMNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(4-fluorophenyl)-3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidine-2,5-dione

登记号

• PubChem SID: 164275059
• PubChem CID: 16409067

理论计算性质

• Acid pKa: 13.782785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1204689
• LogD (pH = 7.4): 2.568746
• Log P: 2.5788763
• 摩尔折射率: 99.2337 cm^3
• 极化性: 38.91141 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

• 分类: Derivatives & analogs of Natural Compounds