{(S)-1-[(R)-Hydroxy-((R)-1-phenyl-ethylcarbamoyl)-methyl]-pentyl}-carbamic acid (S)-4,4-dimethyl-pyrrolidin-3-yl ester | 879395-81-0

• 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)-1-[(R)-Hydroxy-((R)-1-phenyl-ethylcarbamoyl)-methyl]-pentyl}-carbamic acid (S)-4,4-dimethyl-pyrrolidin-3-yl ester
• CAS: 879395-81-0
• 化学式: C₂₂H₃₅N₃O₄
• 分子量: 405.538
• InChiKey: XEISOHYBXLZUIY-QXCFHYIPSA-N

物化性质

• 沸点：
  606.6±55.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.51
• 重原子数：
  29.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  99.69
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  {(S)-1-[(R)-Hydroxy-((R)-1-phenyl-ethylcarbamoyl)-methyl]-pentyl}-carbamic acid (S)-4,4-dimethyl-pyrrolidin-3-yl ester 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 生成 [(S)-1-((R)-1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid (S)-1-benzoyl-4,4-dimethyl-pyrrolidin-3-yl ester
  参考文献：
  名称：

  Novel, potent P2–P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors

  摘要：

  Starting from a potent pantolactone ketoamide cathepsin K inhibitor discovered from structural screening, conversion of the lactone scaffold to a pyrrolidine scaffold allowed exploration of the S(3) subsite of cathepsin K. Manipulation of P3 and P1' groups afforded potent inhibitors with drug-like properties.

  DOI：

  10.1016/j.bmcl.2005.11.101
• 作为产物：
  描述：

  在 palladium on activated charcoal 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 {(S)-1-[(R)-Hydroxy-((R)-1-phenyl-ethylcarbamoyl)-methyl]-pentyl}-carbamic acid (S)-4,4-dimethyl-pyrrolidin-3-yl ester
  参考文献：
  名称：

  Novel, potent P2–P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors

  摘要：

  Starting from a potent pantolactone ketoamide cathepsin K inhibitor discovered from structural screening, conversion of the lactone scaffold to a pyrrolidine scaffold allowed exploration of the S(3) subsite of cathepsin K. Manipulation of P3 and P1' groups afforded potent inhibitors with drug-like properties.

  DOI：

  10.1016/j.bmcl.2005.11.101