3-(bromomethyl)-3-methyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 113500
• 分子式: C11H16BrNO
• 平均质量: 258.15484
• 单一同位素质量: 257.04152614
• SMILES: C12(C(=C)C(C(C1)CC2)(CBr)C)C(=O)N
• Canonical SMILES: BrCC1(C)C2CCC(C1=C)(C2)C(=O)N
• InChI: InChI=1S/C11H16BrNO/c1-7-10(2,6-12)8-3-4-11(7,5-8)9(13)14/h8H,1,3-6H2,2H3,(H2,13,14)
• InChIKey: XNFCJDUDXXIGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(bromomethyl)-3-methyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 3-(bromomethyl)-3-methyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• 别名: 3-(Bromomethyl)-3-methyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 162106895
• PubChem CID: 2770864

理论计算性质

• Acid pKa: 15.611705
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8037074
• LogD (pH = 7.4): 1.8037082
• Log P: 1.8037082
• 摩尔折射率: 59.4735 cm^3
• 极化性: 23.208084 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.049

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds