1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

• ChemBase编号: 121768
• 分子式: C10H15NO2
• 平均质量: 181.2316
• 单一同位素质量: 181.11027873
• SMILES: N1C(=O)C2(C(C(C1=O)CC2)(C)C)C
• Canonical SMILES: O=C1NC(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(13)11-7(6)12/h6H,4-5H2,1-3H3,(H,11,12,13)
• InChIKey: NRQVXWNPFZZDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
• IUPAC传统名: 1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
• 别名: (1S,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

登记号

• PubChem SID: 162216121
• PubChem CID: 16077

理论计算性质

• Acid pKa: 11.697187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.216424
• LogD (pH = 7.4): 1.2164026
• Log P: 1.2164242
• 摩尔折射率: 47.7539 cm^3
• 极化性: 18.990404 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true