tert-butyl 2-((4R,6S)-6-(2-(3-(4-fluorophenyl)-1-isopropyl-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate | 950524-34-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: tert-butyl 2-((4R,6S)-6-(2-(3-(4-fluorophenyl)-1-isopropyl-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
• CAS: 950524-34-2
• 化学式: C₃₇H₄₅FN₂O₅
• 分子量: 616.773
• InChiKey: RYZXPKJNVSPXCC-FQLXRVMXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.12
• 重原子数：
  45.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  70.0
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 2-((4R,6S)-6-(2-(3-(4-fluorophenyl)-1-isopropyl-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate 在 palladium on activated charcoal 盐酸 、 sodium hydroxide 、 氢气 作用下， 以 甲醇 为溶剂， 反应 12.0h， 生成 sodium;(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
  参考文献：
  名称：

  Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors

  摘要：

  Using structure-based design, a novel series of conformationally restricted, pyrrole-based inhibitors of HMG-CoA reductase were discovered. Leading analogs demonstrated potent inhibition of cholesterol synthesis in both in vitro and in vivo models and may be useful for the treatment of hypercholesterolemia and related lipid disorders. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.097
• 作为产物：
  描述：

  3-(4-fluorophenyl)-2-(hydroxymethyl)-1-isopropyl-7-phenyl-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 3.0h， 生成 tert-butyl 2-((4R,6S)-6-(2-(3-(4-fluorophenyl)-1-isopropyl-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
  参考文献：
  名称：

  Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors

  摘要：

  Using structure-based design, a novel series of conformationally restricted, pyrrole-based inhibitors of HMG-CoA reductase were discovered. Leading analogs demonstrated potent inhibition of cholesterol synthesis in both in vitro and in vivo models and may be useful for the treatment of hypercholesterolemia and related lipid disorders. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.097