(S)-2-[(1S,2S)-2-Methyl-1-((E)-styryl)-butylcarbamoyl]-piperidine-1-carboxylic acid tert-butyl ester | 405115-75-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-2-[(1S,2S)-2-Methyl-1-((E)-styryl)-butylcarbamoyl]-piperidine-1-carboxylic acid tert-butyl ester
• CAS: 405115-75-5
• 化学式: C₂₄H₃₆N₂O₃
• 分子量: 400.561
• InChiKey: LOSLGUPGBBGPCD-KTSNFUGQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.02
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  58.64
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (S)-2-[(1S,2S)-2-Methyl-1-((E)-styryl)-butylcarbamoyl]-piperidine-1-carboxylic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 以80%的产率得到
  参考文献：
  名称：

  Discovery and parallel synthesis of a new class of cathepsin k inhibitors

  摘要：

  Peptidomimetic aminomethyl ketones have been identified as a new class of cathepsin K inhibitors. Traditional and highspeed parallel synthesis techniques were applied to investigate this series. Structure-activity relationships were established, and certain analogues were characterized with IC50 values in the range 200-500 nM. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00600-x
• 作为产物：
  描述：

  2-甲基-2-丙基[(2S,3S)-3-甲基-1-氧代-2-戊烷基]氨基甲酸酯 在 盐酸 、 sodium hexamethyldisilazane 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 (S)-2-[(1S,2S)-2-Methyl-1-((E)-styryl)-butylcarbamoyl]-piperidine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Discovery and parallel synthesis of a new class of cathepsin k inhibitors

  摘要：

  Peptidomimetic aminomethyl ketones have been identified as a new class of cathepsin K inhibitors. Traditional and highspeed parallel synthesis techniques were applied to investigate this series. Structure-activity relationships were established, and certain analogues were characterized with IC50 values in the range 200-500 nM. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00600-x