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

• ChemBase编号: 193326
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NCCc1ccccc1
• InChI: InChI=1S/C19H25NO2/c1-17(2)18(3)10-11-19(17,13-15(18)21)16(22)20-12-9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,22)
• InChIKey: RCLXTSWXPPOGFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249236
• PubChem CID: 2921580

理论计算性质

• Acid pKa: 15.8597765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4745903
• LogD (pH = 7.4): 3.4745932
• Log P: 3.4745932
• 摩尔折射率: 86.7708 cm^3
• 极化性: 34.09249 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 4
• 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