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

• ChemBase编号: 192894
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: C12(C(=O)N(c3ccccc3)C)C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N(c1ccccc1)C
• InChI: InChI=1S/C18H23NO2/c1-16(2)17(3)10-11-18(16,12-14(17)20)15(21)19(4)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
• InChIKey: HJDIVYJTGLVNKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248804
• PubChem CID: 2930006

理论计算性质

• Acid pKa: 17.168354
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3430932
• LogD (pH = 7.4): 3.3430932
• Log P: 3.3430932
• 摩尔折射率: 82.0775 cm^3
• 极化性: 32.237747 Å^3
• 极化表面积: 37.38 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