| 1448321-42-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• CAS: 1448321-42-3
• 化学式: C₄₁H₆₇N₇O₈
• 分子量: 786.025
• InChiKey: TWGQXTBAWYRDMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.29
• 重原子数：
  56.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  172.49
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 24.0h， 生成
  参考文献：
  名称：

  Novel Macrocyclic Amidinoureas: Potent Non-Azole Antifungals Active against Wild-Type and Resistant Candida Species

  摘要：

  Novel macrocyclic amidinourea derivatives 11, 18, and 25 were synthesized and evaluated as antifungal agents against wild-type and fluconazole resistant Candida species. Macrocyclic compounds 11 and 18 were synthesized through a convergent approach using as a key step a ring-closing metathesis macrocyclization reaction, whereas compounds 25 were obtained by our previously reported synthetic pathway. All the macrocyclic amidinoureas showed antifungal activity toward different Candida species higher or comparable to fluconazole and resulted highly active against fluconazole resistant Candida strains showing in many cases minimum inhibitory concentration values lower than voriconazole.

  DOI：

  10.1021/ml400187w
• 作为产物：
  描述：

  N,N'-bis-Boc-S-methyl-isothiourea 在 四丁基溴化铵 、 三乙胺 、 potassium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Novel Macrocyclic Amidinoureas: Potent Non-Azole Antifungals Active against Wild-Type and Resistant Candida Species

  摘要：

  Novel macrocyclic amidinourea derivatives 11, 18, and 25 were synthesized and evaluated as antifungal agents against wild-type and fluconazole resistant Candida species. Macrocyclic compounds 11 and 18 were synthesized through a convergent approach using as a key step a ring-closing metathesis macrocyclization reaction, whereas compounds 25 were obtained by our previously reported synthetic pathway. All the macrocyclic amidinoureas showed antifungal activity toward different Candida species higher or comparable to fluconazole and resulted highly active against fluconazole resistant Candida strains showing in many cases minimum inhibitory concentration values lower than voriconazole.

  DOI：

  10.1021/ml400187w