N-[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]acetamide

• ChemBase编号: 159347
• 分子式: C14H23NO
• 平均质量: 221.33852
• 单一同位素质量: 221.17796436
• SMILES: [C@]12(C[C@H]3C[C@@](C1)(C[C@@](C2)(C3)NC(=O)C)C)C
• Canonical SMILES: CC(=O)N[C@]12C[C@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
• InChI: InChI=1S/C14H23NO/c1-10(16)15-14-6-11-4-12(2,8-14)7-13(3,5-11)9-14/h11H,4-9H2,1-3H3,(H,15,16)/t11-,12+,13-,14-
• InChIKey: WVIRSYCDAYUOMJ-YXSUXZIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]acetamide
• IUPAC传统名: N-[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]acetamide
• 别名: N-(3,5-Dimethyltricyclo[3.3.1.13,7]dec-1-yl)acetamide; N-(3,5-Dimethyl-1-adamantyl)acetamide; 1-Acetamido-3,5-dimethyladamantane; N-Acetyl Memantine

登记号

• CAS号: 19982-07-1
• PubChem SID: 162253482
• PubChem CID: 11287479

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8848855
• LogD (pH = 7.4): 1.8848884
• Log P: 1.8848884
• 摩尔折射率: 63.9296 cm^3
• 极化性: 25.536278 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 16.04531

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 107-109°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A186250

An intermediate used for preparation of Memantine (M218000).

参考文献

• Gerzon, K., et al.: J. Med. Chem., 6, 760 (1963)
• Reddy, J., et al.: Org. Process Res. Dev., 11, 268 (1963)