ethyl (4Z)-2-([2-(hydroxyimino)acetyl]amino)hex-4-enoate | 1269768-17-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl (4Z)-2-([2-(hydroxyimino)acetyl]amino)hex-4-enoate
• CAS: 1269768-17-3
• 化学式: C₁₀H₁₆N₂O₄
• 分子量: 228.248
• InChiKey: VIGSJJJUJPWSBS-LTHNSYCASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.46
• 重原子数：
  16.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  87.99
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  ethyl (4Z)-2-([2-(hydroxyimino)acetyl]amino)hex-4-enoate 在 4-二甲氨基吡啶 、 sodium hypochlorite 、 potassium carbonate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 7.0h， 生成 rac-(4S,5S)-ethyl 4-[(2R)-2-(tert-butoxycarbonylamino)-2-ethoxycarbonylethyl]-5-methyl-4,5-dihydroisoxazole-3-carboxylate
  参考文献：
  名称：

  Synthesis of new isoxazoline-based acidic amino acids and investigation of their affinity and selectivity profile at ionotropic glutamate receptors

  摘要：

  The synthesis of four new isoxazoline-based amino acids being analogues of previously described glutamate receptor ligands is reported and their affinity for ionotropic glutamate receptors is analyzed in comparison with that of selected model compounds. Molecular modelling investigations have been carried out to rationalize the interaction with the NMDA receptors. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.12.020
• 作为产物：
  描述：

  (Z)-ethyl 2-(tert-butoxycarbonylamino)hex-4-enoate 在 吡啶 、 盐酸羟胺 、 碘 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 丙酮 为溶剂， 反应 10.0h， 生成 ethyl (4Z)-2-([2-(hydroxyimino)acetyl]amino)hex-4-enoate
  参考文献：
  名称：

  Synthesis of new isoxazoline-based acidic amino acids and investigation of their affinity and selectivity profile at ionotropic glutamate receptors

  摘要：

  The synthesis of four new isoxazoline-based amino acids being analogues of previously described glutamate receptor ligands is reported and their affinity for ionotropic glutamate receptors is analyzed in comparison with that of selected model compounds. Molecular modelling investigations have been carried out to rationalize the interaction with the NMDA receptors. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.12.020