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

• ChemBase编号: 222493
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H25N3O5/c1-30-20-10-14(11-21(31-2)23(20)32-3)27-22(28)12-19(24(27)29)26-9-8-16-15-6-4-5-7-17(15)25-18(16)13-26/h4-7,10-11,19,25H,8-9,12-13H2,1-3H3
• InChIKey: QGAXKBLJIUDUOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278403
• PubChem CID: 42649022

理论计算性质

• Acid pKa: 13.775532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9090124
• LogD (pH = 7.4): 2.18687
• Log P: 2.1918619
• 摩尔折射率: 118.2965 cm^3
• 极化性: 46.822304 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 5
• 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