(1R-(1α,4aβ))-1-(4-fluorophenyl)-4-((1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl)methylamino)-1-butanone O-methyloxime | 137099-04-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (1R-(1α,4aβ))-1-(4-fluorophenyl)-4-((1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl)methylamino)-1-butanone O-methyloxime
• CAS: 137099-04-8
• 化学式: C₃₁H₄₃FN₂O
• 分子量: 478.694
• InChiKey: KLCFIXRUPJGFTD-RWSKJCERSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.38
• 重原子数：
  35.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  33.62
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (1R-(1α,4aβ))-1-(4-fluorophenyl)-4-((1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl)methylamino)-1-butanone O-methyloxime 在 盐酸 、 硼烷四氢呋喃络合物 作用下， 生成 1-(4-fluorophenyl)-N4-(1,4a-dimethyl-7-(1-methylethyl)-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthren-2-ylmethyl)-1,4-butanediamine
  参考文献：
  名称：

  Antiinflammatory phospholipase-A2 inhibitors. I

  摘要：

  A novel series of dehydroabietylamine derivatives has been synthesized and shown to be inhibitors of phospholipase-A2 (PLA2). These compounds exhibit in vivo antiinflammatory activity in the rat carrageenan paw edema assay and support the concept of PLA2 inhibition as an approach to the discovery of novel antiinflammatories.

  DOI：

  10.1016/0223-5234(91)90116-5
• 作为产物：
  描述：

  甲氧基胺盐酸盐 、 (1R-(1α,4aβ))-1-(4-fluorophenyl)-4-((1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl)methylamino)-1-butanone 4-methylbenzenesulfonate 在 吡啶 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以97%的产率得到(1R-(1α,4aβ))-1-(4-fluorophenyl)-4-((1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl)methylamino)-1-butanone O-methyloxime
  参考文献：
  名称：

  Antiinflammatory phospholipase-A2 inhibitors. I

  摘要：

  A novel series of dehydroabietylamine derivatives has been synthesized and shown to be inhibitors of phospholipase-A2 (PLA2). These compounds exhibit in vivo antiinflammatory activity in the rat carrageenan paw edema assay and support the concept of PLA2 inhibition as an approach to the discovery of novel antiinflammatories.

  DOI：

  10.1016/0223-5234(91)90116-5