N,N'-methylenebis[(2S,4R,5R)/(2S,4R,5R)-4-methyl-1,3-dioxan-2,5-diyl]bistrifluoroacetamide | 879559-68-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二恶烷
• 英文名称: N,N'-methylenebis[(2S,4R,5R)/(2S,4R,5R)-4-methyl-1,3-dioxan-2,5-diyl]bistrifluoroacetamide
• CAS: 879559-68-9
• 化学式: C₁₅H₂₀F₆N₂O₆
• 分子量: 438.324
• InChiKey: TZPVNGMPWKRJCN-JHMKVRFYSA-N

物化性质

• 熔点：
  103-105 °C
• 沸点：
  499.5±45.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.99
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  95.12
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N,N'-methylenebis[(2S,4R,5R)/(2S,4R,5R)-4-methyl-1,3-dioxan-2,5-diyl]bistrifluoroacetamide 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 3.0h， 以90%的产率得到N,N'-methylenebis[(2S,4R,5R)/(2S,4R,5R)-4-methyl-1,3-dioxan-2,5-diyl]bisamine
  参考文献：
  名称：

  Stereoselective synthesis and anti-inflammatory activities of 6- and 7-membered dioxacycloalkanes

  摘要：

  A class of 5-trifluoroacetylamino-1,3-dioxacycloalkanes, 5-benzoylamino-1,3-dioxacycloalkanes and 5-amino-1,3-dioxacycloalkane compounds were stereoselectively synthesized as potential anti-inflammatory drug candidates. The anti -inflammatory activities of these compounds were tested using the xylene-induced mouse ear edema model, from which multiple compounds possessing anti-inflammatory properties which surpass aspirin were identified; these compounds were then compared to establish structure-activity relationships. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.09.068
• 作为产物：
  描述：

  1,1,3,3-四甲氧基丙烷 、 (2R,3R)-2-trifluoroacetylamino-3-methyl-1,3-butanediol 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 反应 24.0h， 以63%的产率得到N-[(2S,4R,5R)-2-(2,2-Dimethoxy-ethyl)-4-methyl-[1,3]dioxan-5-yl]-2,2,2-trifluoro-acetamide
  参考文献：
  名称：

  Stereoselective synthesis and anti-inflammatory activities of 6- and 7-membered dioxacycloalkanes

  摘要：

  A class of 5-trifluoroacetylamino-1,3-dioxacycloalkanes, 5-benzoylamino-1,3-dioxacycloalkanes and 5-amino-1,3-dioxacycloalkane compounds were stereoselectively synthesized as potential anti-inflammatory drug candidates. The anti -inflammatory activities of these compounds were tested using the xylene-induced mouse ear edema model, from which multiple compounds possessing anti-inflammatory properties which surpass aspirin were identified; these compounds were then compared to establish structure-activity relationships. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.09.068