{(S)-2-(1-Allyl-1H-tetrazol-5-yl)-1-[4-(4-methoxy-2,3,6-trimethyl-benzenesulfonylamino)-cyclohexyl]-2-oxo-ethyl}-carbamic acid tert-butyl ester | 908142-30-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: {(S)-2-(1-Allyl-1H-tetrazol-5-yl)-1-[4-(4-methoxy-2,3,6-trimethyl-benzenesulfonylamino)-cyclohexyl]-2-oxo-ethyl}-carbamic acid tert-butyl ester
• CAS: 908142-30-3
• 化学式: C₂₇H₄₀N₆O₆S
• 分子量: 576.717
• InChiKey: GBSJHNPHPCCNBC-ONTIZHBOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.41
• 重原子数：
  40.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  154.4
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  {(S)-2-(1-Allyl-1H-tetrazol-5-yl)-1-[4-(4-methoxy-2,3,6-trimethyl-benzenesulfonylamino)-cyclohexyl]-2-oxo-ethyl}-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 以100%的产率得到N-{4-[(S)-2-(1-Allyl-1H-tetrazol-5-yl)-1-amino-2-oxo-ethyl]-cyclohexyl}-4-methoxy-2,3,6-trimethyl-benzenesulfonamide; hydrochloride
  参考文献：
  名称：

  Potent and selective bicyclic lactam inhibitors of thrombin. Part 4: transition state inhibitors

  摘要：

  Bicyclic piperazinone based thrombin inhibitors of general structure 2 were prepared and evaluated in vitro and in vivo. These inhibitors, having in common an electrophilic basic trans-cyclohexylamine P-1 residue, displayed high thrombin affinity, high selectivity against trypsin and good in vivo efficacy in the rat arterial thrombosis model. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00636-3
• 作为产物：
  描述：

  在 正丁基锂 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 {(S)-2-(1-Allyl-1H-tetrazol-5-yl)-1-[4-(4-methoxy-2,3,6-trimethyl-benzenesulfonylamino)-cyclohexyl]-2-oxo-ethyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Potent and selective bicyclic lactam inhibitors of thrombin. Part 4: transition state inhibitors

  摘要：

  Bicyclic piperazinone based thrombin inhibitors of general structure 2 were prepared and evaluated in vitro and in vivo. These inhibitors, having in common an electrophilic basic trans-cyclohexylamine P-1 residue, displayed high thrombin affinity, high selectivity against trypsin and good in vivo efficacy in the rat arterial thrombosis model. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00636-3