4,7,7-trimethyl-2,3-dioxo-N-(propan-2-yl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193000
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C12CCC(C2(C)C)(C(=O)C1=O)C)C
• InChI: InChI=1S/C14H21NO3/c1-8(2)15-11(18)14-7-6-13(5,12(14,3)4)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)
• InChIKey: MCGDJKZINWNAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-2,3-dioxo-N-(propan-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-isopropyl-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164248910
• PubChem CID: 2920329

理论计算性质

• Acid pKa: 15.434225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.591427
• LogD (pH = 7.4): 2.591427
• Log P: 2.591427
• 摩尔折射率: 67.3674 cm^3
• 极化性: 26.435307 Å^3
• 极化表面积: 63.24 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