4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193157
• 分子式: C19H33NO2
• 平均质量: 307.47082
• 单一同位素质量: 307.2511293
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C12CCC(C2(C)C)(C(=O)C1)C)CC(C)C)C
• InChI: InChI=1S/C19H33NO2/c1-13(2)11-20(12-14(3)4)16(22)19-9-8-18(7,15(21)10-19)17(19,5)6/h13-14H,8-12H2,1-7H3
• InChIKey: HNHQJGPQHLCTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249067
• PubChem CID: 2927570

理论计算性质

• Acid pKa: 18.089935
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.173646
• LogD (pH = 7.4): 4.17374
• Log P: 4.1737413
• 摩尔折射率: 89.7883 cm^3
• 极化性: 35.546387 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 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