3-hydroxy-1,6-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 226948
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(n(c(cc(=O)c1O)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=c1cc(C)n(c(c1O)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N2O2/c1-12-9-16(20)17(21)15(18(12)2)11-19-8-7-13-5-3-4-6-14(13)10-19/h3-6,9,21H,7-8,10-11H2,1-2H3
• InChIKey: GTPFHMDZFSJXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1,6-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-1,6-dimethylpyridin-4-one

登记号

• PubChem SID: 164282858
• PubChem CID: 71695486

理论计算性质

• Acid pKa: 11.612219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69628376
• LogD (pH = 7.4): 2.0841296
• Log P: 2.2403188
• 摩尔折射率: 87.7094 cm^3
• 极化性: 31.91863 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 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