2-[3-[Benzyl-[3-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-2-hydroxypropyl]amino]-2-hydroxypropyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one

• 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-[3-[Benzyl-[3-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-2-hydroxypropyl]amino]-2-hydroxypropyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one
• 化学式: C₂₉H₃₃N₅O₄S₂
• 分子量: 579.744
• InChiKey: PHNZSZARZOGBKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  40
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  161
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  苄胺 、 4,6-Dimethyl-2-oxiranylmethyl-isothiazolo[5,4-b]pyridin-3-one 以 乙醇 为溶剂， 反应 2.0h， 以19%的产率得到2-[3-[Benzyl-[3-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-2-hydroxypropyl]amino]-2-hydroxypropyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one
  参考文献：
  名称：

  2-Substituted-3-oxoisothiazolo [ 5,4-b ] pyridines as potential central nervous system and antimycobacterial agents

  摘要：

  The 2-[3-( substituted-amino)-2hydroxypropyl]-4,6-dimethyl-3-oxo-2,3-dihydroisothiazo[5,4-b]pyridines 3 were synthesized and pharmacologically evaluated in animal models. The preliminary pharmacological screening study showed that the investigated compounds were toxic and had no significant activity in central nervous system (CNS) tests. Additionally, compounds 3, and several other 2-substituted-4,6-dimethyl-3-oxo-2,3-dihydroisothiazol described here (2), together with those (4) reported in a previous paper, were evaluated in vitro against Mycobacterium tuberculosis H37Rv. For comparison, products of the rearrangement of some isothiazolopyridine 1,1-dioxides (4a,b) with the corresponding pyrido[3,2-e]-1,2-thiazines (5a,b) and different N-2-substituted derivatives of the latter (5c-i) were also prepared and investigated in antimycobacterial tests. The most potent antituberculars of the 23 compounds assayed are 2-[3-(4-benzylpiperidin-1 -yl)-2-hydroxypropyl]-4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo [5,4-b]pyridine 3d and ethyl (4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo[5,4-b]pyridin-2-yl)acetate 4c (MIC < 12.5 mu g/ml, 100 and 98% inhibition, respectively). (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(98)00056-1