4,7,7-trimethyl-N-(naphthalen-1-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193312
• 分子式: C21H23NO2
• 平均质量: 321.41282
• 单一同位素质量: 321.17287898
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1cccc2c1cccc2
• InChI: InChI=1S/C21H23NO2/c1-19(2)20(3)11-12-21(19,13-17(20)23)18(24)22-16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,11-13H2,1-3H3,(H,22,24)
• InChIKey: OVUQUEYHRHUGJL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249222
• PubChem CID: 2920839

理论计算性质

• Acid pKa: 13.152342
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.468504
• LogD (pH = 7.4): 4.468503
• Log P: 4.468504
• 摩尔折射率: 95.4118 cm^3
• 极化性: 37.935818 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