2-[(dimethylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione

• ChemBase编号: 122964
• 分子式: C11H17NO2
• 平均质量: 195.25818
• 单一同位素质量: 195.12592879
• SMILES: C1(=CN(C)C)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CN(C=C1C(=O)CC(CC1=O)(C)C)C
• InChI: InChI=1S/C11H17NO2/c1-11(2)5-9(13)8(7-12(3)4)10(14)6-11/h7H,5-6H2,1-4H3
• InChIKey: FQROYQHOQIIRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
• IUPAC传统名: 2-[(dimethylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
• 别名: 2-((dimethylamino)methylene)-5,5-dimethylcyclohexane-1,3-dione

登记号

• PubChem SID: 162217317
• PubChem CID: 689850

理论计算性质

• Acid pKa: 19.08407
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4208144
• LogD (pH = 7.4): 1.4469758
• Log P: 1.4473197
• 摩尔折射率: 56.0467 cm^3
• 极化性: 21.303307 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

InterBioScreen - BB_SC-5712

Isomers