4,7,7-trimethyl-3-oxo-N-(propan-2-yl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193210
• 分子式: C14H23NO2
• 平均质量: 237.33792
• 单一同位素质量: 237.17287898
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C12CCC(C2(C)C)(C(=O)C1)C)C
• InChI: InChI=1S/C14H23NO2/c1-9(2)15-11(17)14-7-6-13(5,10(16)8-14)12(14,3)4/h9H,6-8H2,1-5H3,(H,15,17)
• InChIKey: DURSMUSFOOJCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-3-oxo-N-(propan-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-isopropyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249120
• PubChem CID: 2898028

理论计算性质

• Acid pKa: 15.83087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2348375
• LogD (pH = 7.4): 2.2348416
• Log P: 2.2348418
• 摩尔折射率: 66.5706 cm^3
• 极化性: 26.339401 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 2
• 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