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

• ChemBase编号: 219234
• 分子式: C21H18BrN3O2
• 平均质量: 424.29052
• 单一同位素质量: 423.05823883
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18BrN3O2/c22-13-4-3-5-14(10-13)25-20(26)11-19(21(25)27)24-9-8-18-16(12-24)15-6-1-2-7-17(15)23-18/h1-7,10,19,23H,8-9,11-12H2
• InChIKey: QKKFNQWVGFHYMF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275144
• PubChem CID: 16409148

理论计算性质

• Acid pKa: 13.776876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7434342
• LogD (pH = 7.4): 3.1946871
• Log P: 3.204927
• 摩尔折射率: 106.6401 cm^3
• 极化性: 41.949 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