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

• ChemBase编号: 192694
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC)c1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1cccnc1)C(=O)OCC)(C)O
• InChI: InChI=1S/C18H23NO6/c1-4-24-16(21)14-12(20)9-18(3,23)15(17(22)25-5-2)13(14)11-7-6-8-19-10-11/h6-8,10,13-15,23H,4-5,9H2,1-3H3
• InChIKey: OZEKMLJYTCPRAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248604
• PubChem CID: 2952660

理论计算性质

• Acid pKa: 11.628783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.008
• LogD (pH = 7.4): 1.0919398
• Log P: 0.8598454
• 摩尔折射率: 88.3008 cm^3
• 极化性: 34.94289 Å^3
• 极化表面积: 102.79 Å^2
• 可自由旋转的化学键: 7
• 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