((S)-1-{1-Hydroxy-2-[(morpholine-4-carbonyl)-amino]-ethyl}-pentyl)-carbamic acid tert-butyl ester | 511268-30-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: ((S)-1-{1-Hydroxy-2-[(morpholine-4-carbonyl)-amino]-ethyl}-pentyl)-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[(3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate
• CAS: 511268-30-7
• 化学式: C₁₇H₃₃N₃O₅
• 分子量: 359.466
• InChiKey: SIGVAUZUQVLZHN-LSLKUGRBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  25
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  100
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ((S)-1-{1-Hydroxy-2-[(morpholine-4-carbonyl)-amino]-ethyl}-pentyl)-carbamic acid tert-butyl ester 在 盐酸 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 生成 ((S)-1-{1-Hydroxy-2-[(morpholine-4-carbonyl)-amino]-ethyl}-pentyl)-carbamic acid (S)-2,2-dimethyl-1-[3-(4-trifluoromethyl-phenyl)-pyrazol-1-ylmethyl]-propyl ester
  参考文献：
  名称：

  Acyclic, orally bioavailable ketone-based cathepsin K inhibitors

  摘要：

  Starting from a potent ketone-based inhibitor with poor drug properties, incorporation of p(2)-p(3) elements from a ketoamide-based inhibitor led to the identification of a hybrid series of ketone-based cathepsin K inhibitors with better oral bioavailability than the starting ketone. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.102
• 作为产物：
  描述：

  [(S)-1-(Cyano-hydroxy-methyl)-pentyl]-carbamic acid tert-butyl ester 在 PtO₂/C 氢气 、 溶剂黄146 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 ((S)-1-{1-Hydroxy-2-[(morpholine-4-carbonyl)-amino]-ethyl}-pentyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Acyclic, orally bioavailable ketone-based cathepsin K inhibitors

  摘要：

  Starting from a potent ketone-based inhibitor with poor drug properties, incorporation of p(2)-p(3) elements from a ketoamide-based inhibitor led to the identification of a hybrid series of ketone-based cathepsin K inhibitors with better oral bioavailability than the starting ketone. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.102

文献信息

• Acyclic, orally bioavailable ketone-based cathepsin K inhibitors
  作者：David G. Barrett、John G. Catalano、David N. Deaton、Stacey T. Long、Robert B. McFadyen、Aaron B. Miller、Larry R. Miller、Vicente Samano、Francis X. Tavares、Kevin J. Wells-Knecht、Lois L. Wright、Hui-Qiang Q. Zhou

  DOI：10.1016/j.bmcl.2006.10.102

  日期：2007.1

  Starting from a potent ketone-based inhibitor with poor drug properties, incorporation of p(2)-p(3) elements from a ketoamide-based inhibitor led to the identification of a hybrid series of ketone-based cathepsin K inhibitors with better oral bioavailability than the starting ketone. (c) 2006 Elsevier Ltd. All rights reserved.