4-[spiro[(2H,3H)-quinazoline-2,1'-cyclohexan]-4-(1H)-one-3-yl]-N-[4-oxo-2-(2-thienyl)thiazolidin-3-yl]benzamide | 1229716-45-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 4-[spiro[(2H,3H)-quinazoline-2,1'-cyclohexan]-4-(1H)-one-3-yl]-N-[4-oxo-2-(2-thienyl)thiazolidin-3-yl]benzamide
• 英文别名: 4-(4-oxospiro[1H-quinazoline-2,1'-cyclohexane]-3-yl)-N-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)benzamide
• CAS: 1229716-45-3
• 化学式: C₂₇H₂₆N₄O₃S₂
• 分子量: 518.66
• InChiKey: SISXDZGKZXKKJI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  36
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  135
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-[spiro[(2H,3H)quinazoline-2,1'-cyclohexan]-4-(1H)-one-3-yl]benzoic acid [1-(2-thienyl)meth-(E)-ylidene]hydrazide 、 巯基乙酸 以 苯 为溶剂， 反应 16.0h， 以65%的产率得到4-[spiro[(2H,3H)-quinazoline-2,1'-cyclohexan]-4-(1H)-one-3-yl]-N-[4-oxo-2-(2-thienyl)thiazolidin-3-yl]benzamide
  参考文献：
  名称：

  Synthesis, biological evaluation and molecular docking of novel series of spiro [(2H,3H) quinazoline-2,1′- cyclohexan]-4(1H)- one derivatives as anti-inflammatory and analgesic agents

  摘要：

  Three series of Spiro 1(2H,3H) quinazoline-2,1'-cyclohexan1-4(1H)-one derivatives have been synthesized. Some of the novel quinazolinone derivatives IIe, VIIIc, XIc, XIIb, XIIc, XVIb showed considerable potent anti-inflammatory and analgesic activity of superior G.I.T. safety profile in experimental rats in comparing to indomethacin and tramadol as reference drugs. Docking study into COX-2 has been made for derivatives of highest anti-inflammatory activity. The compound XVIb showed the nearest RMSD value to that of indomethacin.

  DOI：

  10.1016/j.ejmech.2009.12.078