(1R,2R)-benzoic acid-2-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)cyclohexyl ester | 420108-73-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (1R,2R)-benzoic acid-2-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)cyclohexyl ester
• CAS: 420108-73-2
• 化学式: C₂₃H₂₈N₂O₂
• 分子量: 364.488
• InChiKey: KVAGKWGEIUAZLH-VGUOSERISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.83
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  44.12
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (1R,2R)-benzoic acid-2-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)cyclohexyl ester 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以1.8 g的产率得到(1R,2R)-2-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)cyclohexanol
  参考文献：
  名称：

  Novel optically active pyrazole ligands derived from (+)-3-carene

  摘要：

  Reactions of chiral beta -diketone with racemic hydrazines as well as reaction of chiral pyrazole with cyclohexene epoxide and trans-stilbene epoxide have been examined as the routes to optically active pyrazolylethanols. Diastereomerically pure products have been isolated by crystallization or column chromatography in good yields. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(01)00477-3
• 作为产物：
  描述：

  (3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 48.0h， 生成 (1R,2R)-benzoic acid-2-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)cyclohexyl ester
  参考文献：
  名称：

  Novel optically active pyrazole ligands derived from (+)-3-carene

  摘要：

  Reactions of chiral beta -diketone with racemic hydrazines as well as reaction of chiral pyrazole with cyclohexene epoxide and trans-stilbene epoxide have been examined as the routes to optically active pyrazolylethanols. Diastereomerically pure products have been isolated by crystallization or column chromatography in good yields. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(01)00477-3