1-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase编号: 227014
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)cccc4)CC2)CC1=O)C
• Canonical SMILES: O=C1CC(C(=O)N1C)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3
• InChIKey: DOJKHRZYMYCTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

登记号

• PubChem SID: 164282924
• PubChem CID: 21761805

理论计算性质

• Acid pKa: 16.329275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70092136
• LogD (pH = 7.4): 1.001358
• Log P: 1.0069174
• 摩尔折射率: 79.1293 cm^3
• 极化性: 31.530083 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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