(S)-2-[(S)-(1,2,3,4-Tetrahydro-naphthalen-1-yl)oxycarbonylamino]-hexanoic acid methyl ester | 907562-56-5

• 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-[(S)-(1,2,3,4-Tetrahydro-naphthalen-1-yl)oxycarbonylamino]-hexanoic acid methyl ester
• CAS: 907562-56-5
• 化学式: C₁₈H₂₅NO₄
• 分子量: 319.401
• InChiKey: VNPUVPWVHGNEHB-HOTGVXAUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.52
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (S)-2-[(S)-(1,2,3,4-Tetrahydro-naphthalen-1-yl)oxycarbonylamino]-hexanoic acid methyl ester 在 4-二甲氨基吡啶 、 lithium hydroxide 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 {(S)-1-[2-Cyano-2-(triphenyl-λ5-phosphanylidene)-acetyl]-pentyl}-carbamic acid (S)-(1,2,3,4-tetrahydro-naphthalen-1-yl) ester
  参考文献：
  名称：

  A structural screening approach to ketoamide-based inhibitors of cathepsin K

  摘要：

  Several novel ketoamide-based inhibitors of cathepsin K have been identified. Starting from a modestly potent inhibitor, structural screening of P-2 elements led to 100-fold enhancements in inhibitory activity. Modifications to one of these leads resulted in an orally bioavailable cathepsin K inhibitor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.023
• 作为产物：
  描述：

  (S)-(+)-1,2,3,4-四氢-1-萘酚 、 methyl (S)-2-isocyanatohexanoate 以 甲苯 为溶剂， 生成 (S)-2-[(S)-(1,2,3,4-Tetrahydro-naphthalen-1-yl)oxycarbonylamino]-hexanoic acid methyl ester
  参考文献：
  名称：

  A structural screening approach to ketoamide-based inhibitors of cathepsin K

  摘要：

  Several novel ketoamide-based inhibitors of cathepsin K have been identified. Starting from a modestly potent inhibitor, structural screening of P-2 elements led to 100-fold enhancements in inhibitory activity. Modifications to one of these leads resulted in an orally bioavailable cathepsin K inhibitor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.023