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

• ChemBase编号: 191759
• 分子式: C20H27NO6
• 平均质量: 377.43148
• 单一同位素质量: 377.18383759
• SMILES: C1(C(C(C(=O)OC(C)C)C(=O)CC1(O)C)c1ncccc1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C1C(=O)CC(C(C1c1ccccn1)C(=O)OC(C)C)(C)O)C
• InChI: InChI=1S/C20H27NO6/c1-11(2)26-18(23)16-14(22)10-20(5,25)17(19(24)27-12(3)4)15(16)13-8-6-7-9-21-13/h6-9,11-12,15-17,25H,10H2,1-5H3
• InChIKey: INSCANUZFOTHIK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247669
• PubChem CID: 5252897

理论计算性质

• Acid pKa: 11.209561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.022352
• LogD (pH = 7.4): 2.0556998
• Log P: 1.8228786
• 摩尔折射率: 96.7405 cm^3
• 极化性: 38.60492 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