7-methyl-1-(3-methylisoxazol-5-yl)-7-azabicyclo[2.2.1]heptane

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 7-methyl-1-(3-methylisoxazol-5-yl)-7-azabicyclo[2.2.1]heptane
• 英文别名: 3-Methyl-5-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-1,2-oxazole
• 化学式: C₁₁H₁₆N₂O
• 分子量: 192.261
• InChiKey: ATJOBYCPKRPHTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  29.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  7-氮杂双环[2.2.1]庚烷-1-羧酸 在 正丁基锂 、 甲酸 作用下， 以 四氢呋喃 、 正己烷 、 水 为溶剂， 反应 21.25h， 生成 7-methyl-1-(3-methylisoxazol-5-yl)-7-azabicyclo[2.2.1]heptane
  参考文献：
  名称：

  Synthesis, activity and theoretical study of ABT-418 analogues

  摘要：

  This report shows the synthesis and biological evaluation of two new conformationally restricted ABT-418 analogues. This restriction is introduced by the incorporation of the 7-azabicyclo[2.2.1]heptane skeleton. Furthermore, we report here a high-level quantum mechanical study of their conformations in the gas phase. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(02)00388-5

文献信息

• Synthesis, activity and theoretical study of ABT-418 analogues
  作者：Alberto Avenoza、Jesús H Busto、Carlos Cativiela、Albert Dordal、Jordi Frigola、Jesús M Peregrina

  DOI：10.1016/s0040-4020(02)00388-5

  日期：2002.5

  This report shows the synthesis and biological evaluation of two new conformationally restricted ABT-418 analogues. This restriction is introduced by the incorporation of the 7-azabicyclo[2.2.1]heptane skeleton. Furthermore, we report here a high-level quantum mechanical study of their conformations in the gas phase. (C) 2002 Published by Elsevier Science Ltd.