1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 225359
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)OC
• InChI: InChI=1S/C20H24N2O6/c1-26-17-6-13-4-5-21(9-14(13)7-18(17)27-2)20(25)11-22-10-19(28-3)16(24)8-15(22)12-23/h6-8,10,23H,4-5,9,11-12H2,1-3H3
• InChIKey: FMFLHECCJIWQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one

登记号

• PubChem SID: 164281269
• PubChem CID: 56763566

理论计算性质

• Acid pKa: 14.825294
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2453772
• LogD (pH = 7.4): 0.24537727
• Log P: 0.24537729
• 摩尔折射率: 105.5413 cm^3
• 极化性: 39.30991 Å^3
• 极化表面积: 88.54 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