3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 222801
• 分子式: C23H22ClN3O4
• 平均质量: 439.89148
• 单一同位素质量: 439.12988388
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)Cl)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C23H22ClN3O4/c1-30-14-4-6-19(21(10-14)31-2)27-22(28)11-20(23(27)29)26-8-7-15-16-9-13(24)3-5-17(16)25-18(15)12-26/h3-6,9-10,20,25H,7-8,11-12H2,1-2H3
• InChIKey: HDEMSMVOVFCRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164278711
• PubChem CID: 43865634

理论计算性质

• Acid pKa: 13.741378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6986008
• LogD (pH = 7.4): 2.9492311
• Log P: 2.953578
• 摩尔折射率: 116.6381 cm^3
• 极化性: 46.173683 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4
• 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