3-tert-Butoxy-1-cyclopropyl-6-fluoro-7-(5-methyl-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl)-1H-quinazoline-2,4-dione | 761404-10-8

• 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: 3-tert-Butoxy-1-cyclopropyl-6-fluoro-7-(5-methyl-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl)-1H-quinazoline-2,4-dione
• CAS: 761404-10-8
• 化学式: C₂₂H₂₉FN₄O₃
• 分子量: 416.496
• InChiKey: ZGSIZOCMLBKUOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.86
• 重原子数：
  30.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  59.71
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  3-tert-Butoxy-1-cyclopropyl-6-fluoro-7-(5-methyl-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl)-1H-quinazoline-2,4-dione 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 1-Cyclopropyl-6-fluoro-3-hydroxy-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline-2,4-dione
  参考文献：
  名称：

  Synthesis and structural–activity relationships of 3-hydroxyquinazoline-2,4-dione antibacterial agents

  摘要：

  A series of 3 -hydroxyquinazoline-2,4-diones was synthesized and evaluated for antibacterial activity. This series represents a novel addition to the DNA gyrase inhibitor class of antibacterials. Appropriate substitutions onto the core template yielded compounds with excellent potency against E. coli gyrase and significant in vitro Gram-negative and Gram-positive antibacterial activity. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.063
• 作为产物：
  描述：

  3-tert-Butoxy-6,7-difluoro-1H-quinazoline-2,4-dione 在 TEA 、 sodium hydride 作用下， 以 N,N-二甲基乙酰胺 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 3-tert-Butoxy-1-cyclopropyl-6-fluoro-7-(5-methyl-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl)-1H-quinazoline-2,4-dione
  参考文献：
  名称：

  Synthesis and structural–activity relationships of 3-hydroxyquinazoline-2,4-dione antibacterial agents

  摘要：

  A series of 3 -hydroxyquinazoline-2,4-diones was synthesized and evaluated for antibacterial activity. This series represents a novel addition to the DNA gyrase inhibitor class of antibacterials. Appropriate substitutions onto the core template yielded compounds with excellent potency against E. coli gyrase and significant in vitro Gram-negative and Gram-positive antibacterial activity. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.063