4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide

• ChemBase编号: 192878
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NNc1ccccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NNc1ccccc1
• InChI: InChI=1S/C17H22N2O2/c1-15(2)16(3)9-10-17(15,11-13(16)20)14(21)19-18-12-7-5-4-6-8-12/h4-8,18H,9-11H2,1-3H3,(H,19,21)
• InChIKey: BOYHLQNNYGPZKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248788
• PubChem CID: 4671536

理论计算性质

• Acid pKa: 13.524481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3399858
• LogD (pH = 7.4): 3.3399854
• Log P: 3.3399858
• 摩尔折射率: 82.1871 cm^3
• 极化性: 31.544622 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 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