2-{1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl}acetic acid

• ChemBase编号: 16508
• 分子式: C12H17NO4
• 平均质量: 239.26768
• 单一同位素质量: 239.11575803
• SMILES: C12(C(C(CC2)C(=O)N(C1=O)CC(=O)O)(C)C)C
• Canonical SMILES: OC(=O)CN1C(=O)C2CCC(C1=O)(C2(C)C)C
• InChI: InChI=1S/C12H17NO4/c1-11(2)7-4-5-12(11,3)10(17)13(9(7)16)6-8(14)15/h7H,4-6H2,1-3H3,(H,14,15)
• InChIKey: LBMVFGRSRGURMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl}acetic acid
• IUPAC传统名: {1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl}acetic acid
• 别名: (1,8,8-Trimethyl-2,4-dioxo-3-aza-bicyclo[3.2.1]-oct-3-yl)-acetic acid

登记号

• MDL号: MFCD01664981
• PubChem SID: 160979815
• PubChem CID: 3133159

理论计算性质

• Acid pKa: 3.899059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68851864
• LogD (pH = 7.4): -2.2959936
• Log P: 0.91808367
• 摩尔折射率: 58.7352 cm^3
• 极化性: 23.266432 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false