2-(N-t-butoxycarbonylmethylamino)-5-(toluene-4-sulfonyl)-4,5,6,6a-tetrahydropyrrolo<3,4-d>thiazol-3a-ol | 170456-85-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(N-t-butoxycarbonylmethylamino)-5-(toluene-4-sulfonyl)-4,5,6,6a-tetrahydropyrrolo<3,4-d>thiazol-3a-ol
• 英文别名: tert-butyl N-[3a-hydroxy-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]-N-methylcarbamate
• CAS: 170456-85-6
• 化学式: C₁₈H₂₅N₃O₅S₂
• 分子量: 427.546
• InChiKey: ZSAALWXIBQWALR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.03
• 重原子数：
  28.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  99.51
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-(N-t-butoxycarbonylmethylamino)-5-(toluene-4-sulfonyl)-4,5,6,6a-tetrahydropyrrolo<3,4-d>thiazol-3a-ol 在 吡啶 、 氢溴酸 、 甲基磺酰氯 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 、 苯酚 作用下， 以 二氯甲烷 为溶剂， 反应 14.5h， 生成 1-cyclopropyl-6,8-difluoro-7-(2-methylamino-4,6-dihydro-5H-pyrrolo<3,4-d>thiazol-5-yl)-1,4-dihydro-4-oxoquinolin-3-carboxylic acid
  参考文献：
  名称：

  Synthesis and Antibacterial Activity of 1-Cyclopropyl-6,8-difluoro-7-(2-substituted 4,6-dihydro-1H-pyrrolo[3,4-d]thiazol-5-yl)-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

  摘要：

  Quinolone derivatives (9 and 10) substituted with bicyclothiazole (7) and (8) at C-7 position were synthesized. Bicyclothiazole derivatives (7 and 8) were prepared through 9 steps by way of the 4-bromo-3-oxopyrrolidine (16) was a key intermediate and introduced into the title compounds as new C-7 substituents. In vitro antibacterial activity of 9 and 10 was also reported.

  DOI：

  10.3987/com-94-6916
• 作为产物：
  描述：

  4-溴-1-[(4-甲基苯基)磺酰基]吡咯烷-3-酮 在 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 生成 2-(N-t-butoxycarbonylmethylamino)-5-(toluene-4-sulfonyl)-4,5,6,6a-tetrahydropyrrolo<3,4-d>thiazol-3a-ol
  参考文献：
  名称：

  Synthesis and Antibacterial Activity of 1-Cyclopropyl-6,8-difluoro-7-(2-substituted 4,6-dihydro-1H-pyrrolo[3,4-d]thiazol-5-yl)-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

  摘要：

  Quinolone derivatives (9 and 10) substituted with bicyclothiazole (7) and (8) at C-7 position were synthesized. Bicyclothiazole derivatives (7 and 8) were prepared through 9 steps by way of the 4-bromo-3-oxopyrrolidine (16) was a key intermediate and introduced into the title compounds as new C-7 substituents. In vitro antibacterial activity of 9 and 10 was also reported.

  DOI：

  10.3987/com-94-6916