(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione | 957522-33-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: (3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• CAS: 957522-33-7
• 化学式: C₁₈H₁₉NO₂
• 分子量: 281.354
• InChiKey: LUWKEUZPKQGSIQ-BZUAXINKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione 、 N-乙基马来酰亚胺 以 甲苯 为溶剂， 反应 24.0h， 以75 mg的产率得到2,8-diethyl-6-phenyl-3α,4,6,6α,9α,10,10α,10β-octahydroisoindolo[5,6-ε]isoindole-1,3,7,9-tetraone
  参考文献：
  名称：

  Skeletal Diversity via a Branched Pathway:  Efficient Synthesis of 29 400 Discrete, Polycyclic Compounds and Their Arraying into Stock Solutions

  摘要：

  We report the synthesis and arraying of 29 400 structurally diverse and complex polycyclic carbocycles using diversity-oriented synthesis (DOS) and the "one bead-one stock solution" technology platform. Skeletal diversity, a difficult challenge in DOS, was achieved with a branching reaction pathway using one or two Diels-Alder reactions. This pathway yields small molecules having 10 different skeletons.

  DOI：

  10.1021/ja028086e
• 作为产物：
  描述：

  1-phenyl-2-vinyl-3-buten-1-ol 在 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 3.75h， 生成 (3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
  参考文献：
  名称：

  Skeletal Diversity via a Branched Pathway:  Efficient Synthesis of 29 400 Discrete, Polycyclic Compounds and Their Arraying into Stock Solutions

  摘要：

  We report the synthesis and arraying of 29 400 structurally diverse and complex polycyclic carbocycles using diversity-oriented synthesis (DOS) and the "one bead-one stock solution" technology platform. Skeletal diversity, a difficult challenge in DOS, was achieved with a branching reaction pathway using one or two Diels-Alder reactions. This pathway yields small molecules having 10 different skeletons.

  DOI：

  10.1021/ja028086e