Benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate | 503303-78-4

• 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: Benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate
• CAS: 503303-78-4
• 化学式: C₂₁H₂₁FN₂O₅
• 分子量: 400.407
• InChiKey: HPNIPYAKSLBCIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate 在 palladium on activated charcoal sodium hydroxide 、 氢气 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 生成 2-(4-Fluorophenyl)-1-[8-(2-methylsulfanylpyrimidine-4-carbonyl)-1,4-dioxa-7,8-diazaspiro[4.4]nonan-7-yl]ethanone
  参考文献：
  名称：

  The development of novel inhibitors of tumor necrosis factor-α (TNF-α) production based on substituted [5,5]-bicyclic pyrazolones

  摘要：

  Novel substituted [5,5]-bicyclic pyrzazolones are presented as inhibitors of tumor necrosis factor-alpha (TNF-alpha) production. Many of these compounds show low nanomolar activity against lipopolysaccaride (LPS)-induced TNF-alpha production in THP-1 cells. This class of molecules was co-crystallized with mutated p38, and several analogs showed good oral bioavailability in the rat. Oral activity of these compounds in the rat iodoacetate model for osteoarthritis is discussed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.001
• 作为产物：
  描述：

  4-methylene-pyrazolidine-1-carboxylic acid 1-benzyl ester 在 sodium hydroxide 、 对甲苯磺酸 、 臭氧 作用下， 以 二氯甲烷 、 水 、 甲苯 为溶剂， 生成 Benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate
  参考文献：
  名称：

  The development of novel inhibitors of tumor necrosis factor-α (TNF-α) production based on substituted [5,5]-bicyclic pyrazolones

  摘要：

  Novel substituted [5,5]-bicyclic pyrzazolones are presented as inhibitors of tumor necrosis factor-alpha (TNF-alpha) production. Many of these compounds show low nanomolar activity against lipopolysaccaride (LPS)-induced TNF-alpha production in THP-1 cells. This class of molecules was co-crystallized with mutated p38, and several analogs showed good oral bioavailability in the rat. Oral activity of these compounds in the rat iodoacetate model for osteoarthritis is discussed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.001