4,7,7-trimethyl-3-oxo-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 197394
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NC1C2(C(C(C1)CC2)(C)C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C21H33NO2/c1-17(2)13-7-8-19(17,5)14(11-13)22-16(24)21-10-9-20(6,15(23)12-21)18(21,3)4/h13-14H,7-12H2,1-6H3,(H,22,24)
• InChIKey: BMSMPYBXRWNIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-3-oxo-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-3-oxo-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}bicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164253304
• PubChem CID: 3695524

理论计算性质

• Acid pKa: 15.820927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9694324
• LogD (pH = 7.4): 3.969493
• Log P: 3.9694936
• 摩尔折射率: 94.4562 cm^3
• 极化性: 37.771427 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