2-methyl-1-phenylpyridine-4-one-3-yladamantan-1-yl ethanoate | 1589128-15-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2-methyl-1-phenylpyridine-4-one-3-yladamantan-1-yl ethanoate
• CAS: 1589128-15-3
• 化学式: C₂₄H₂₇NO₃
• 分子量: 377.483
• InChiKey: QPYJNWNKZAIQEU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.66
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  48.3
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  3-hydroxy-2-methyl-1-phenyl-4-pyridinone 、 1-金刚烷乙酸 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.5h， 以67%的产率得到2-methyl-1-phenylpyridine-4-one-3-yladamantan-1-yl ethanoate
  参考文献：
  名称：

  Synthesis, Crystal and Molecular Structure of Novel Adamantyl Derivatives of N-Aryl Substituted 3-Hydroxy-2-methylpyridine-4-ones

  摘要：

  Two novel potentially bioactive compounds, esters 2-methyl-1-phenylpyridine-4-one-3-yl adamantan-1-ylethanoate (1) and 1-(p-methoxyphenyl)-2-methylpyridine-4-one-3-yl adamantan-1-ylethanoate (2), were synthesized by esterification of adamantan-l-ylacetic acid with appropriate N-aryl substituted 3-hydroxypyridine-4-one derivatives. Both compounds are fully characterized using standard spectroscopic methods. Crystal and molecular structures of 1 and 2 were determined by the single crystal X-ray diffraction method. The crystal packing of both 1 and 2 shows separation of the hydrophobic and hydrophilic regions. The crystal structure of 1 is characterized by the two-dimensional hydrogen bonding layers parallel to (001). The crystal packing of 2 is characterized by hydrogen-bonded chains extended in the direction [010].

  DOI：

  10.5562/cca2339