| 552838-73-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 552838-73-0
• 化学式: C₁₃H₁₇NO₄
• 分子量: 251.282
• InChiKey: QGCKJQPUUWRMMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.72
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  86.46
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  环丙基甲酰氯 、 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 ethyl 4-(cyclopropanecarbonyl)-3-(cyclopropanecarbonylamino)-5-oxocyclohex-3-ene-1-carboxylate
  参考文献：
  名称：

  Acylcyclohexanedione derivatives as potential in vivo sequential inhibitors of 4-hydroxyphenylpyruvate dioxygenase and GA20 3β-hydroxylase

  摘要：

  Acylcyclohexanedione derivatives have been designed, synthesized, and evaluated for in vitro inhibition activity against the enzyme 4-hydroxyphenylpyruvate dioxygenase (4-HPPD). The biological data demonstrated that 7 is a potent inhibitor of 4-HPPD with an IC50 value of 40 nM. After metabolism, compound 7 has the potential to become a potent inhibitor of a second enzyme, GA(20) 3beta-hydroxylase. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01071-5
• 作为产物：
  描述：

  丙酮基丁二酸二乙酯 在 potassium cyanide 、 草酰氯 、 氨 、 sodium ethanolate 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Acylcyclohexanedione derivatives as potential in vivo sequential inhibitors of 4-hydroxyphenylpyruvate dioxygenase and GA20 3β-hydroxylase

  摘要：

  Acylcyclohexanedione derivatives have been designed, synthesized, and evaluated for in vitro inhibition activity against the enzyme 4-hydroxyphenylpyruvate dioxygenase (4-HPPD). The biological data demonstrated that 7 is a potent inhibitor of 4-HPPD with an IC50 value of 40 nM. After metabolism, compound 7 has the potential to become a potent inhibitor of a second enzyme, GA(20) 3beta-hydroxylase. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01071-5