(R,E)-4-(5-(5-((tert-butyldimethylsilyl)oxy)-7-methoxy-3,7-dioxohept-1-en-1-yl)-4-(4-fluorophenyl)-1-isopropyl-3-phenyl-1H-pyrrole-2-carboxamido)benzoic acid | 950599-06-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (R,E)-4-(5-(5-((tert-butyldimethylsilyl)oxy)-7-methoxy-3,7-dioxohept-1-en-1-yl)-4-(4-fluorophenyl)-1-isopropyl-3-phenyl-1H-pyrrole-2-carboxamido)benzoic acid
• CAS: 950599-06-1
• 化学式: C₄₁H₄₇FN₂O₇Si
• 分子量: 726.917
• InChiKey: UJPVEQAATXYVHB-UNMXYYQHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.42
• 重原子数：
  52.0
• 可旋转键数：
  14.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  123.93
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (R,E)-4-(5-(5-((tert-butyldimethylsilyl)oxy)-7-methoxy-3,7-dioxohept-1-en-1-yl)-4-(4-fluorophenyl)-1-isopropyl-3-phenyl-1H-pyrrole-2-carboxamido)benzoic acid 在 氢氟酸 作用下， 以 乙腈 为溶剂， 反应 2.0h， 生成 (R,E)-4-(4-(4-fluorophenyl)-5-(5-hydroxy-7-methoxy-3,7-dioxohept-1-en-1-yl)-1-isopropyl-3-phenyl-1H-pyrrole-2-carboxamido)benzoic acid
  参考文献：
  名称：

  Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors

  摘要：

  This manuscript describes the design and synthesis of a series of pyrrole-based inhibitors of HMG-CoA reductase for the treatment of hypercholesterolemia. Analogs were optimized using structure-based design and physical property considerations resulting in the identification of 44, a hepatoselective HMG-CoA reductase inhibitor with excellent acute and chronic efficacy in a pre-clinical animal models. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.096
• 作为产物：
  描述：

  4-(4-fluorophenyl)-5-formyl-1-isopropyl-3-phenyl-1H-pyrrole-2-carbonyl chloride 在 三乙胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 60.0h， 生成 (R,E)-4-(5-(5-((tert-butyldimethylsilyl)oxy)-7-methoxy-3,7-dioxohept-1-en-1-yl)-4-(4-fluorophenyl)-1-isopropyl-3-phenyl-1H-pyrrole-2-carboxamido)benzoic acid
  参考文献：
  名称：

  Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors

  摘要：

  This manuscript describes the design and synthesis of a series of pyrrole-based inhibitors of HMG-CoA reductase for the treatment of hypercholesterolemia. Analogs were optimized using structure-based design and physical property considerations resulting in the identification of 44, a hepatoselective HMG-CoA reductase inhibitor with excellent acute and chronic efficacy in a pre-clinical animal models. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.096