3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193353
• 分子式: C11H17NO
• 平均质量: 179.25878
• 单一同位素质量: 179.13101417
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N
• Canonical SMILES: NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C11H17NO/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13/h8H,1,4-6H2,2-3H3,(H2,12,13)
• InChIKey: NIAXLOCNPHUQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249263
• PubChem CID: 2770468

理论计算性质

• Acid pKa: 16.588507
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5443914
• LogD (pH = 7.4): 1.5443922
• Log P: 1.5443922
• 摩尔折射率: 51.6643 cm^3
• 极化性: 20.49829 Å^3
• 极化表面积: 43.09 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