4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)propyl]bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 195572
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCCCNC(=O)C12C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NCCCNC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C25H38N2O4/c1-20(2)22(5)8-10-24(20,14-16(22)28)18(30)26-12-7-13-27-19(31)25-11-9-23(6,17(29)15-25)21(25,3)4/h7-15H2,1-6H3,(H,26,30)(H,27,31)
• InChIKey: XSGNTEXZMUAUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)propyl]bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)propyl]bicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164251482
• PubChem CID: 3469721

理论计算性质

• Acid pKa: 15.435295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8113413
• LogD (pH = 7.4): 2.8113523
• Log P: 2.8113523
• 摩尔折射率: 117.7028 cm^3
• 极化性: 46.439365 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6
• 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