4-[4-(2-Benzyl-3-oxo-cyclohex-1-enylamino)-3-fluoro-phenyl]-3-methyl-4-oxo-butyric acid methyl ester | 644985-08-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-[4-(2-Benzyl-3-oxo-cyclohex-1-enylamino)-3-fluoro-phenyl]-3-methyl-4-oxo-butyric acid methyl ester
• CAS: 644985-08-0
• 化学式: C₂₅H₂₆FNO₄
• 分子量: 423.484
• InChiKey: IQBICPHVOBJBQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.87
• 重原子数：
  31.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  72.47
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-[4-(2-Benzyl-3-oxo-cyclohex-1-enylamino)-3-fluoro-phenyl]-3-methyl-4-oxo-butyric acid methyl ester 在 一水合肼 作用下， 以 甲醇 为溶剂， 生成 6-[4-(2-Benzyl-3-oxo-cyclohex-1-enylamino)-3-fluoro-phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one
  参考文献：
  名称：

  Benzyl vinylogous amide substituted aryldihydropyridazinones and aryldimethylpyrazolones as potent and selective PDE3B inhibitors

  摘要：

  Aryldihydropyridazinones and aryldimethylpyrazolones with 2-benzyl vinylogous amide substituents have been identified as potent PDE3B subtype selective inhibitors. Dihydropyridazinone 8a (PDE3B IC50 = 0.19 nM, 3A IC50 = 1.3 nM) was selected for in vivo evaluation of lipolysis induction, metabolic rate increase, and cardiovascular effects. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.08.056
• 作为产物：
  描述：

  4-溴-3-氟-N-甲氧基-N-甲基苯胺 在 tris(dibenzylideneacetone)dipalladium (0) 、 caesium carbonate 、 lithium hexamethyldisilazane 、 2-二环己膦基-2'-(N,N-二甲胺)-联苯 作用下， 以 四氢呋喃 为溶剂， 生成 4-[4-(2-Benzyl-3-oxo-cyclohex-1-enylamino)-3-fluoro-phenyl]-3-methyl-4-oxo-butyric acid methyl ester
  参考文献：
  名称：

  Benzyl vinylogous amide substituted aryldihydropyridazinones and aryldimethylpyrazolones as potent and selective PDE3B inhibitors

  摘要：

  Aryldihydropyridazinones and aryldimethylpyrazolones with 2-benzyl vinylogous amide substituents have been identified as potent PDE3B subtype selective inhibitors. Dihydropyridazinone 8a (PDE3B IC50 = 0.19 nM, 3A IC50 = 1.3 nM) was selected for in vivo evaluation of lipolysis induction, metabolic rate increase, and cardiovascular effects. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.08.056