N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193237
• 分子式: C11H17NO3
• 平均质量: 211.25758
• 单一同位素质量: 211.12084341
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NC
• Canonical SMILES: CNC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C11H17NO3/c1-9(2)10(3)5-6-11(9,7(13)12-4)15-8(10)14/h5-6H2,1-4H3,(H,12,13)
• InChIKey: PRVGVYYQCYHVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249147
• PubChem CID: 3718492

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 1.1451923
• LogD (pH = 7.4): 1.1451923
• Log P: 1.1451923
• 摩尔折射率: 53.6362 cm^3
• 极化性: 21.549036 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 15.231525
• 质子受体: 2

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds