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

• ChemBase编号: 224003
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CC(=O)N(C1=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H28N2O7/c1-29-18-8-14-6-7-25(13-15(14)9-19(18)30-2)17-12-22(27)26(24(17)28)16-10-20(31-3)23(33-5)21(11-16)32-4/h8-11,17H,6-7,12-13H2,1-5H3
• InChIKey: ZWXBPUOMKREOHB-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-(3,4,5-trimethoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,4,5-trimethoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164279913
• PubChem CID: 43833286

理论计算性质

• Acid pKa: 13.777701
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.3012993
• LogD (pH = 7.4): 1.8437505
• Log P: 1.8577564
• 摩尔折射率: 120.2589 cm^3
• 极化性: 46.711506 Å^3
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 7
• 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