3-hydroxy-6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 225490
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: c1(c(c(=O)cc(o1)C)O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1cc(=O)c(c(o1)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C16H17NO3/c1-11-8-14(18)16(19)15(20-11)10-17-7-6-12-4-2-3-5-13(12)9-17/h2-5,8,19H,6-7,9-10H2,1H3
• InChIKey: RTRPPQDPYCLVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-6-methylpyran-4-one

登记号

• PubChem SID: 164281400
• PubChem CID: 56763684

理论计算性质

• Acid pKa: 9.44077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3056383
• LogD (pH = 7.4): 2.135628
• Log P: 2.1746988
• 摩尔折射率: 80.7338 cm^3
• 极化性: 29.63138 Å^3
• 极化表面积: 49.77 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