Methyl 1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidine-3-carboxylate | 1392442-47-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Methyl 1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidine-3-carboxylate
• CAS: 1392442-47-5
• 化学式: C₁₀H₁₁F₃N₂O₄S₂
• 分子量: 344.336
• InChiKey: PSWFPSZQMDQCGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Methyl 1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidine-3-carboxylate 在 水 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 1-[[2-Methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidine-3-carboxylic acid
  参考文献：
  名称：

  Development of novel M1 antagonist scaffolds through the continued optimization of the MLPCN probe ML012

  摘要：

  This Paper describes the continued optimization of an MLPCN probe molecule M-1 antagonist (ML012) through an iterative parallel synthesis approach. After several rounds of modifications of the parent compound, we arrived at a new azetidine scaffold that displayed improved potency while maintaining a desirable level of selectivity over other muscarinic receptor subtypes. Data for representative molecules 7w (VU0452865) and 12a (VU0455691) are presented. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.018
• 作为产物：
  描述：

  氮杂环丁烷-3-甲酸甲酯盐酸盐 、 2-甲基-4-(三氟甲基)-1,3-噻唑-5-磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 Methyl 1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidine-3-carboxylate
  参考文献：
  名称：

  Development of novel M1 antagonist scaffolds through the continued optimization of the MLPCN probe ML012

  摘要：

  This Paper describes the continued optimization of an MLPCN probe molecule M-1 antagonist (ML012) through an iterative parallel synthesis approach. After several rounds of modifications of the parent compound, we arrived at a new azetidine scaffold that displayed improved potency while maintaining a desirable level of selectivity over other muscarinic receptor subtypes. Data for representative molecules 7w (VU0452865) and 12a (VU0455691) are presented. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.018