3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 223903
• 分子式: C23H26N2O6
• 平均质量: 426.46234
• 单一同位素质量: 426.17908656
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)cc(c(c2)OC)OC)OC
• InChI: InChI=1S/C23H26N2O6/c1-28-16-5-6-19(29-2)17(11-16)25-22(26)12-18(23(25)27)24-8-7-14-9-20(30-3)21(31-4)10-15(14)13-24/h5-6,9-11,18H,7-8,12-13H2,1-4H3
• InChIKey: MKQBXXOZAACHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164279813
• PubChem CID: 43833285

理论计算性质

• Acid pKa: 13.731672
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5462005
• LogD (pH = 7.4): 2.00491
• Log P: 2.0154276
• 摩尔折射率: 113.7957 cm^3
• 极化性: 44.17065 Å^3
• 极化表面积: 77.54 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