2-Azepan-1-yl-7,8,9-trifluoro-6-oxo-6H-1-thia-3,3a-diaza-phenalene-5-carboxylic acid ethyl ester | 215433-15-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-Azepan-1-yl-7,8,9-trifluoro-6-oxo-6H-1-thia-3,3a-diaza-phenalene-5-carboxylic acid ethyl ester
• 英文别名: ethyl 3-(azepan-1-yl)-6,7,8-trifluoro-10-oxo-4-thia-1,2-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxylate
• CAS: 215433-15-1
• 化学式: C₁₉H₁₈F₃N₃O₃S
• 分子量: 425.431
• InChiKey: SBDDBKFHDGTVCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  29.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  63.9
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  吗啉 、 2-Azepan-1-yl-7,8,9-trifluoro-6-oxo-6H-1-thia-3,3a-diaza-phenalene-5-carboxylic acid ethyl ester 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙腈 为溶剂， 反应 2.0h， 以49%的产率得到2-Azepan-1-yl-8,9-difluoro-7-morpholin-4-yl-6-oxo-6H-1-thia-3,3a-diaza-phenalene-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  摘要：

  A series of new tricyclic fluoroquinolones was prepared by replacing fluorine atoms in derivatives of 2-R-8-Y-7-oxo-9,10-difluoro-7H-1,3,4-thiadiazino[6,5,4-i]quinoline-6-carboxylic acids. In acids and esters containing a hydrogen atom in position 8 occurred replacement of F-10 by amine rests, and in compounds with a fluorine in position 8 was substituted either F-8 or F-10 and F-8 depending on the amine character.

  DOI：

  10.1023/a:1013152700659
• 作为产物：
  描述：

  azepane-1-carbothioic acid hydrazide 以 乙醇 、 苯 为溶剂， 反应 2.5h， 生成 2-Azepan-1-yl-7,8,9-trifluoro-6-oxo-6H-1-thia-3,3a-diaza-phenalene-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  Lipunova; Sidorova; Nosova, Russian Journal of Organic Chemistry, 1999, vol. 35, # 11, p. 1698 - 1705

  摘要：

  DOI：

文献信息

• Lipunova; Sidorova; Nosova, Russian Journal of Organic Chemistry, 1999, vol. 35, # 11, p. 1698 - 1705
  作者：Lipunova、Sidorova、Nosova、Perova、Charushin、Alexandrov

  DOI：——

  日期：——
• ——
  作者：E. V. Nosova、G. N. Lipunova、L. P. Sidorova、V. N. Charushin

  DOI：10.1023/a:1013152700659

  日期：——

  A series of new tricyclic fluoroquinolones was prepared by replacing fluorine atoms in derivatives of 2-R-8-Y-7-oxo-9,10-difluoro-7H-1,3,4-thiadiazino[6,5,4-i]quinoline-6-carboxylic acids. In acids and esters containing a hydrogen atom in position 8 occurred replacement of F-10 by amine rests, and in compounds with a fluorine in position 8 was substituted either F-8 or F-10 and F-8 depending on the amine character.