7-[4-(4-fluorophenyl)-2-isopropyl-5-phenylthien-3-yl]-5-hydroxy-3-oxo-hept-6-enoic acid, ethyl ester | 113070-97-6

• 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: 7-[4-(4-fluorophenyl)-2-isopropyl-5-phenylthien-3-yl]-5-hydroxy-3-oxo-hept-6-enoic acid, ethyl ester
• 英文别名: ethyl (E)-7-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophen-3-yl]-5-hydroxy-3-oxohept-6-enoate
• CAS: 113070-97-6
• 化学式: C₂₈H₂₉FO₄S
• 分子量: 480.6
• InChiKey: NRRJSKPFIZTQOJ-CCEZHUSRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  34
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  91.8
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  7-[4-(4-fluorophenyl)-2-isopropyl-5-phenylthien-3-yl]-5-hydroxy-3-oxo-hept-6-enoic acid, ethyl ester 在 sodium tetrahydroborate 、 三乙基硼 作用下， 生成 (E)-(3S,5R)-7-[4-(4-Fluoro-phenyl)-2-isopropyl-5-phenyl-thiophen-3-yl]-3,5-dihydroxy-hept-6-enoic acid ethyl ester
  参考文献：
  名称：

  Design and biological evaluation of a series of thiophene-based 3-hydroxy-3-methylglutaryl coenzyme a reductase inhibitors

  摘要：

  A series of highly functionalized thiophene-based 3,5-dihydroxyheptenoic acid derivatives (10) were prepared from aldehydes 6 by homologation, aldol condensation with ethyl acetoacetate dianion and stereoselective beta-hydroxyketone reduction. High levels of HMG-CoA reductase inhibitory activity have been found within the series. The most active analog in vitro was 10i whereas in vivo, 10e, 10i, 10m, 10n, 10o, and 10v were approximately equipotent. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00065-6
• 作为产物：
  描述：

  3-formyl-4-(4-fluorophenyl)-2-isopropyl-5-phenylthiophene 在 叔丁基锂 、 对甲苯磺酸 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 5.17h， 生成 7-[4-(4-fluorophenyl)-2-isopropyl-5-phenylthien-3-yl]-5-hydroxy-3-oxo-hept-6-enoic acid, ethyl ester
  参考文献：
  名称：

  Design and biological evaluation of a series of thiophene-based 3-hydroxy-3-methylglutaryl coenzyme a reductase inhibitors

  摘要：

  A series of highly functionalized thiophene-based 3,5-dihydroxyheptenoic acid derivatives (10) were prepared from aldehydes 6 by homologation, aldol condensation with ethyl acetoacetate dianion and stereoselective beta-hydroxyketone reduction. High levels of HMG-CoA reductase inhibitory activity have been found within the series. The most active analog in vitro was 10i whereas in vivo, 10e, 10i, 10m, 10n, 10o, and 10v were approximately equipotent. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00065-6

文献信息

• DAMON, ROBERT E.;WAREING, JAMES R.
  作者：DAMON, ROBERT E.、WAREING, JAMES R.

  DOI：——

  日期：——