4-[spiro[(2H,3H)-quinazoline-2,1'-cyclohexan]-4-(1H)-one-3-yl]-N-[4-oxo-2-(4-methoxyphenyl)thiazolidin-3-yl]benzamide | 1229716-43-1

• 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-(4-methoxyphenyl)thiazolidin-3-yl]benzamide
• 英文别名: N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-(4-oxospiro[1H-quinazoline-2,1'-cyclohexane]-3-yl)benzamide
• CAS: 1229716-43-1
• 化学式: C₃₀H₃₀N₄O₄S
• 分子量: 542.659
• InChiKey: GIPBYEDQQSQJQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  39
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  116
• 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-(4-methoxyphenyl)meth-(E)-ylidene)hydrazide 、 巯基乙酸 以 苯 为溶剂， 反应 16.0h， 以70%的产率得到4-[spiro[(2H,3H)-quinazoline-2,1'-cyclohexan]-4-(1H)-one-3-yl]-N-[4-oxo-2-(4-methoxyphenyl)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