1,3-dimethyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate

• ChemBase编号: 191357
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OC)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(C(C1c1cccnc1)C(=O)OC)(C)O
• InChI: InChI=1S/C16H19NO6/c1-16(21)7-10(18)12(14(19)22-2)11(13(16)15(20)23-3)9-5-4-6-17-8-9/h4-6,8,11-13,21H,7H2,1-3H3
• InChIKey: AIIYGGXNHFQOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164247267
• PubChem CID: 3667543

理论计算性质

• Acid pKa: 11.822488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29438427
• LogD (pH = 7.4): 0.37833318
• Log P: 0.14622948
• 摩尔折射率: 78.8036 cm^3
• 极化性: 31.287586 Å^3
• 极化表面积: 102.79 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