4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193384
• 分子式: C11H17NO2
• 平均质量: 195.25818
• 单一同位素质量: 195.12592879
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N
• Canonical SMILES: NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C11H17NO2/c1-9(2)10(3)4-5-11(9,8(12)14)6-7(10)13/h4-6H2,1-3H3,(H2,12,14)
• InChIKey: WUMGBNKQVYHUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• 别名: 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• CAS号: 55784-68-4
• MDL号: MFCD08753006
• PubChem SID: 164249294
• PubChem CID: 3815445

理论计算性质

• Acid pKa: 16.324697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2377825
• LogD (pH = 7.4): 1.2377827
• Log P: 1.2377827
• 摩尔折射率: 52.5065 cm^3
• 极化性: 20.825436 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 1
• 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