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

• ChemBase编号: 219293
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H27N3O4/c1-31-22-8-7-16(13-23(22)32-2)9-12-28-24(29)14-21(25(28)30)27-11-10-20-18(15-27)17-5-3-4-6-19(17)26-20/h3-8,13,21,26H,9-12,14-15H2,1-2H3
• InChIKey: KVMMSSAYJSFTIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275203
• PubChem CID: 16409204

理论计算性质

• Acid pKa: 15.875062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7303282
• LogD (pH = 7.4): 2.4516919
• Log P: 2.4760077
• 摩尔折射率: 121.5337 cm^3
• 极化性: 47.99961 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 6
• 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