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

• ChemBase编号: 223941
• 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)c1c(OC)cccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CC(=O)N(C1=O)c1ccccc1OC
• InChI: InChI=1S/C22H24N2O5/c1-27-18-7-5-4-6-16(18)24-21(25)12-17(22(24)26)23-9-8-14-10-19(28-2)20(29-3)11-15(14)13-23/h4-7,10-11,17H,8-9,12-13H2,1-3H3
• InChIKey: PTJBROLSWPRGPA-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-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164279851
• PubChem CID: 43833284

理论计算性质

• Acid pKa: 13.737932
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6371596
• LogD (pH = 7.4): 2.159975
• Log P: 2.1730988
• 摩尔折射率: 107.3325 cm^3
• 极化性: 41.636513 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