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

• ChemBase编号: 223161
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1)OC
• InChI: InChI=1S/C23H23N3O4/c1-29-14-7-8-21(30-2)19(11-14)26-22(27)12-20(23(26)28)25-10-9-16-15-5-3-4-6-17(15)24-18(16)13-25/h3-8,11,20,24H,9-10,12-13H2,1-2H3
• InChIKey: DOKROSWBBLDTFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279071
• PubChem CID: 43865609

理论计算性质

• Acid pKa: 13.7296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0906227
• LogD (pH = 7.4): 2.3450978
• Log P: 2.3495333
• 摩尔折射率: 111.8333 cm^3
• 极化性: 44.299778 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