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

• ChemBase编号: 223669
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O5/c1-27-17-6-4-5-16(11-17)24-21(25)12-18(22(24)26)23-8-7-14-9-19(28-2)20(29-3)10-15(14)13-23/h4-6,9-11,18H,7-8,12-13H2,1-3H3
• InChIKey: FMTHVZIRZAICHA-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-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164279579
• PubChem CID: 43833283

理论计算性质

• Acid pKa: 13.777278
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5132103
• LogD (pH = 7.4): 2.1539865
• Log P: 2.1730988
• 摩尔折射率: 107.3325 cm^3
• 极化性: 41.634933 Å^3
• 极化表面积: 68.31 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