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

• ChemBase编号: 222825
• 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)ccc(c3)OC)CC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)OC)OC
• InChI: InChI=1S/C24H25N3O5/c1-30-14-4-6-18-17(10-14)16-8-9-26(13-19(16)25-18)21-12-23(28)27(24(21)29)20-11-15(31-2)5-7-22(20)32-3/h4-7,10-11,21,25H,8-9,12-13H2,1-3H3
• InChIKey: WUGRUJALTBGRMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278735
• PubChem CID: 43865624

理论计算性质

• Acid pKa: 13.729991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9381058
• LogD (pH = 7.4): 2.1875427
• Log P: 2.1918619
• 摩尔折射率: 118.2965 cm^3
• 极化性: 46.81935 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