1-(tert-butyl-dimethyl-silanyloxy)-4-[2-(4-isopropoxy-phenoxy)-thiazol-5-yl]-but-3-yn-2-ol | 935267-03-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(tert-butyl-dimethyl-silanyloxy)-4-[2-(4-isopropoxy-phenoxy)-thiazol-5-yl]-but-3-yn-2-ol
• CAS: 935267-03-1
• 化学式: C₂₂H₃₁NO₄SSi
• 分子量: 433.644
• InChiKey: QXUFPIQTJCHVPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.46
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  60.81
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(tert-butyl-dimethyl-silanyloxy)-4-[2-(4-isopropoxy-phenoxy)-thiazol-5-yl]-but-3-yn-2-ol 在 三苯基膦 、 肼 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  The synthesis and structure–activity relationship studies of selective acetyl-CoA carboxylase inhibitors containing 4-(thiazol-5-yl)but-3-yn-2-amino motif: Polar region modifications

  摘要：

  The structure-activity relationship study focused on the polar region of the HTS hit A-80040 (1) producing several series of potent and selective ACC2 inhibitors. The SAR suggests a compact lipophilic pocket that does not tolerate polar and ionic groups. Replacement of the hydroxyurea group with isoxazoles improves ACC2 selectivity while maintaining potency. Variations at the propargylic site of 11a reduce ACC2 potency. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.047
• 作为产物：
  描述：

  、 叔丁基二甲基硅氧烷基乙醛 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 以47%的产率得到1-(tert-butyl-dimethyl-silanyloxy)-4-[2-(4-isopropoxy-phenoxy)-thiazol-5-yl]-but-3-yn-2-ol
  参考文献：
  名称：

  The synthesis and structure–activity relationship studies of selective acetyl-CoA carboxylase inhibitors containing 4-(thiazol-5-yl)but-3-yn-2-amino motif: Polar region modifications

  摘要：

  The structure-activity relationship study focused on the polar region of the HTS hit A-80040 (1) producing several series of potent and selective ACC2 inhibitors. The SAR suggests a compact lipophilic pocket that does not tolerate polar and ionic groups. Replacement of the hydroxyurea group with isoxazoles improves ACC2 selectivity while maintaining potency. Variations at the propargylic site of 11a reduce ACC2 potency. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.047