3'-(3-(1,3-benzodioxolyl-5)propen-2-oyl)-3,3-dimethylspiro{bicyclo[2.2.1]heptan-2,5'-isoxazoline-2} | 1295578-14-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 3'-(3-(1,3-benzodioxolyl-5)propen-2-oyl)-3,3-dimethylspiro{bicyclo[2.2.1]heptan-2,5'-isoxazoline-2}
• 英文别名: 3-(1,3-benzodioxol-5-yl)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)prop-2-en-1-one
• CAS: 1295578-14-1
• 化学式: C₂₁H₂₃NO₄
• 分子量: 353.418
• InChiKey: GFVNZXBRVAGTOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.97
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  57.12
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3'-(3-(1,3-benzodioxolyl-5)propen-2-oyl)-3,3-dimethylspiro{bicyclo[2.2.1]heptan-2,5'-isoxazoline-2} 、 邻苯二胺 在 Al₂O₃-supported SbCl₃ 作用下， 以80%的产率得到4-(3,3-dimethylspiro{bicyclo[2.2.1]heptan-2,5'-isoxazoline-2}-3'-yl)-2-(1,3-benzodioxolyl-5)-2,3-dihydro-1H-1,5-benzodiazepine
  参考文献：
  名称：

  Synthesis and biological screening of 4-(3,3-dimethylspiro{bicyclo[2.2.1]heptan-2,5′-isoxazoline-2}- 3′-yl)-2-aryl-2,3-dihydro-1H-1,5-benzodiazepines

  摘要：

  AbstractA series of novel 4‐(3,3‐dimethylspiro{bicyclo[2.2.1]heptan‐2,5′‐isoxazoline‐2}‐3′‐yl)‐2‐phenyl‐2,3‐dihydro‐1H‐1,5‐benzodiazepines were synthesized. These molecules were screened in vitro for their antifungal and antibacterial activity, and none of the tested compounds showed promising antimicrobial or antifungal activity. J. Heterocyclic Chem., 2011.

  DOI：

  10.1002/jhet.194
• 作为产物：
  描述：

  莰烯 在 Iron(III) nitrate nonahydrate 、 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 6.0h， 生成 3'-(3-(1,3-benzodioxolyl-5)propen-2-oyl)-3,3-dimethylspiro{bicyclo[2.2.1]heptan-2,5'-isoxazoline-2}
  参考文献：
  名称：

  Synthesis and biological screening of 4-(3,3-dimethylspiro{bicyclo[2.2.1]heptan-2,5′-isoxazoline-2}- 3′-yl)-2-aryl-2,3-dihydro-1H-1,5-benzodiazepines

  摘要：

  AbstractA series of novel 4‐(3,3‐dimethylspiro{bicyclo[2.2.1]heptan‐2,5′‐isoxazoline‐2}‐3′‐yl)‐2‐phenyl‐2,3‐dihydro‐1H‐1,5‐benzodiazepines were synthesized. These molecules were screened in vitro for their antifungal and antibacterial activity, and none of the tested compounds showed promising antimicrobial or antifungal activity. J. Heterocyclic Chem., 2011.

  DOI：

  10.1002/jhet.194