((S)-2-Oxo-azepan-3-yl)-(2-pyridin-4-yl-ethyl)-carbamic acid tert-butyl ester | 220624-89-5

• 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-Oxo-azepan-3-yl)-(2-pyridin-4-yl-ethyl)-carbamic acid tert-butyl ester
• CAS: 220624-89-5
• 化学式: C₁₈H₂₇N₃O₃
• 分子量: 333.431
• InChiKey: ZMBSCLFOVHUUJQ-HNNXBMFYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.53
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  71.53
• 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-Oxo-azepan-3-yl)-(2-pyridin-4-yl-ethyl)-carbamic acid tert-butyl ester 在 N-甲基吗啉 、 lithium hydroxide 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙醇 、 乙腈 为溶剂， 反应 72.0h， 生成 tert-butyl ((3S)-1-(2-(((3S)-2-ethoxy-1-(N'-nitrocarbamimidoyl)piperidin-3-yl)amino)-2-oxoethyl)-2-oxoazepan-3-yl)(2-(pyridin-4-yl)ethyl)carbamate
  参考文献：
  名称：

  Potent and selective thrombin inhibitors featuring hydrophobic, basic P3P4-aminoalkyllactam moieties

  摘要：

  Crystal structure and evolving SAR considerations of potent, selective benzylsulfonamide lactam thrombin inhibitors and related serine protease inhibitors have led to the design of novel thrombin inhibitors lag, featuring hydrophobic, basic, P-4-alkylaminolactam scaffolds that serve as novel types of P-3-P-4 dipeptide mimics. The design, synthesis, and biological activity of these targets is presented. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00636-2
• 作为产物：
  描述：

  (S)-3-氨基-2-己内酰胺 在 碳酸氢钠 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 生成 ((S)-2-Oxo-azepan-3-yl)-(2-pyridin-4-yl-ethyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Potent and selective thrombin inhibitors featuring hydrophobic, basic P3P4-aminoalkyllactam moieties

  摘要：

  Crystal structure and evolving SAR considerations of potent, selective benzylsulfonamide lactam thrombin inhibitors and related serine protease inhibitors have led to the design of novel thrombin inhibitors lag, featuring hydrophobic, basic, P-4-alkylaminolactam scaffolds that serve as novel types of P-3-P-4 dipeptide mimics. The design, synthesis, and biological activity of these targets is presented. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00636-2