[(S)-2-(4-Aminomethyl-phenyl)-1-(cyclopentyl-methyl-carbamoyl)-ethyl]-carbamic acid 2-trimethylsilanyl-ethyl ester | 207449-51-2

• 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-(4-Aminomethyl-phenyl)-1-(cyclopentyl-methyl-carbamoyl)-ethyl]-carbamic acid 2-trimethylsilanyl-ethyl ester
• CAS: 207449-51-2
• 化学式: C₂₂H₃₇N₃O₃Si
• 分子量: 419.64
• InChiKey: OJIMXIRUWGFVSM-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.52
• 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：
  84.66
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-正丙基苯磺酰氯 、 [(S)-2-(4-Aminomethyl-phenyl)-1-(cyclopentyl-methyl-carbamoyl)-ethyl]-carbamic acid 2-trimethylsilanyl-ethyl ester 在 4-nitrophenyl carbonate-Wang resin 、 TEA 、 四丁基氟化铵 、 1-羟基苯并三唑 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 生成 (S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methyl-2-(4-propyl-benzenesulfonylamino)-propionamide
  参考文献：
  名称：

  Solid phase synthesis of benzylamine-derived sulfonamide library

  摘要：

  Using solid phase synthesis, a library has been constructed of benzylamine-derived sulfonamides which have strong inhibitory activity against the blood coagulant thrombin. The library compounds were obtained in good yield and high purity; four of these thrombin inhibitors showed nanomolar potency (Ki 600-10 nM). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00114-0
• 作为产物：
  描述：

  (2S)-2-amino-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide 在 palladium on activated charcoal 盐酸 、 4-二甲氨基吡啶 、 TEA 作用下， 以 甲醇 、 乙腈 为溶剂， 生成 [(S)-2-(4-Aminomethyl-phenyl)-1-(cyclopentyl-methyl-carbamoyl)-ethyl]-carbamic acid 2-trimethylsilanyl-ethyl ester
  参考文献：
  名称：

  Solid phase synthesis of benzylamine-derived sulfonamide library

  摘要：

  Using solid phase synthesis, a library has been constructed of benzylamine-derived sulfonamides which have strong inhibitory activity against the blood coagulant thrombin. The library compounds were obtained in good yield and high purity; four of these thrombin inhibitors showed nanomolar potency (Ki 600-10 nM). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00114-0