(2S,3R)-5-Methyl-3-[(S)-2-oxo-1-(3-phenoxy-benzyl)-azepan-3-ylcarbamoyl]-2-propyl-hexanoic acid tert-butyl ester | 258870-41-6

• 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: (2S,3R)-5-Methyl-3-[(S)-2-oxo-1-(3-phenoxy-benzyl)-azepan-3-ylcarbamoyl]-2-propyl-hexanoic acid tert-butyl ester
• CAS: 258870-41-6
• 化学式: C₃₄H₄₈N₂O₅
• 分子量: 564.766
• InChiKey: IBPVWOVELLCSSM-JBOQNHBVSA-N

物化性质

• 沸点：
  718.5±60.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  41.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  84.94
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (2S,3R)-5-Methyl-3-[(S)-2-oxo-1-(3-phenoxy-benzyl)-azepan-3-ylcarbamoyl]-2-propyl-hexanoic acid tert-butyl ester 在 三氟乙酸 作用下， 生成 (2S,3R)-5-Methyl-3-[(S)-2-oxo-1-(3-phenoxy-benzyl)-azepan-3-ylcarbamoyl]-2-propyl-hexanoic acid
  参考文献：
  名称：

  Synthesis and evaluation of succinoyl-caprolactam γ-secretase inhibitors

  摘要：

  The synthesis, evaluation, and structure-activity relationships of a series of succinoyl lactam inhibitors of the Alzheimer's disease gamma-secretase are described. Beginning with a screening hit with broad proteinase activity, optimization provided compounds with both high selectivity for inhibition of gamma-secretase and high potency in cellular assays of A beta reduction. The SAR and early in vivo properties of this series of inhibitors will be presented. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.055
• 作为产物：
  描述：

  (2S,3R)-2-Allyl-5-methyl-3-[(S)-2-oxo-1-(3-phenoxy-benzyl)-azepan-3-ylcarbamoyl]-hexanoic acid tert-butyl ester 在 氢气 作用下， 生成 (2S,3R)-5-Methyl-3-[(S)-2-oxo-1-(3-phenoxy-benzyl)-azepan-3-ylcarbamoyl]-2-propyl-hexanoic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis and evaluation of succinoyl-caprolactam γ-secretase inhibitors

  摘要：

  The synthesis, evaluation, and structure-activity relationships of a series of succinoyl lactam inhibitors of the Alzheimer's disease gamma-secretase are described. Beginning with a screening hit with broad proteinase activity, optimization provided compounds with both high selectivity for inhibition of gamma-secretase and high potency in cellular assays of A beta reduction. The SAR and early in vivo properties of this series of inhibitors will be presented. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.055