Benzyl 2-(1-cyanoethylamino)acetate | 252271-82-2

• 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: Benzyl 2-(1-cyanoethylamino)acetate
• CAS: 252271-82-2
• 化学式: C₁₂H₁₄N₂O₂
• 分子量: 218.255
• InChiKey: BXKNQVCGCJAJPL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  62.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Benzyl 2-(1-cyanoethylamino)acetate 在 palladium dihydroxide 甲酸铵 、 溶剂黄146 、 锌 作用下， 以 1,4-二氧六环 、 邻二氯苯 为溶剂， 反应 33.0h， 生成 N-(5-Carbamimidoyl-thiophen-2-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
  参考文献：
  名称：

  Non-covalent thrombin inhibitors featuring p 3 -heterocycles with P 1 -monocyclic arginine surrogates

  摘要：

  Investigations on P-2-P-3-heterocyclic dipeptide surrogates directed towards identification of an orally bioavailable thrombin inhibitor led us to pursue novel classes of achiral, non-covalent P-1-arginine derivatives. The design. synthesis. and biological activity of inhibitors NC1-NC30 that feature three classes of monocyclic P-1-arginine surrogates will be disclosed: (1) (hetero)aromatic amidines, amines and hydrox amidines, (2) 2-aminopyrazines. and (3) 2-aminopyrimidines and 2-aminotetrahydropyrimidines. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00129-4
• 作为产物：
  描述：

  三甲基氰硅烷 、 甘氨酸苄酯盐酸盐 、 乙醛 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 以87%的产率得到Benzyl 2-(1-cyanoethylamino)acetate
  参考文献：
  名称：

  Non-covalent thrombin inhibitors featuring p 3 -heterocycles with P 1 -monocyclic arginine surrogates

  摘要：

  Investigations on P-2-P-3-heterocyclic dipeptide surrogates directed towards identification of an orally bioavailable thrombin inhibitor led us to pursue novel classes of achiral, non-covalent P-1-arginine derivatives. The design. synthesis. and biological activity of inhibitors NC1-NC30 that feature three classes of monocyclic P-1-arginine surrogates will be disclosed: (1) (hetero)aromatic amidines, amines and hydrox amidines, (2) 2-aminopyrazines. and (3) 2-aminopyrimidines and 2-aminotetrahydropyrimidines. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00129-4

文献信息

• Anticoagulant contrast media
  申请人：Melton J. Laura

  公开号：US20050281746A1

  公开（公告）日：2005-12-22

  The present invention provides novel anticoagulant contrast agents, which comprise an organic scaffolding moiety, an organic anticoagulant moiety, and an imaging moiety. The invention also provides anticoagulant contrast media and methods of visualizing internal structures utilizing the novel anticoagulant contrast agents and anticoagulant contrast media.

  本发明提供了一种新型抗凝对比剂，包括有机支架基团、有机抗凝基团和成像基团。该发明还提供了抗凝对比介质和利用新型抗凝对比剂和抗凝对比介质来可视化内部结构的方法。
• Thrombin inhibitors
  申请人：——

  公开号：US20020035115A1

  公开（公告）日：2002-03-21

  Compounds of the invention are useful in inhibiting thrombin and associated thrombotic occlusions having the following structure: 1

  本发明的化合物具有以下结构，可用于抑制凝血酶和相关的血栓闭塞：1。
• Pyrazinone protease inhibitors
  申请人：Ortho-McNeil Pharmaceutical, Inc.

  公开号：EP1589029B1

  公开（公告）日：2010-03-17
• US5932606A
  申请人：——

  公开号：US5932606A

  公开（公告）日：1999-08-03
• US6506761B1
  申请人：——

  公开号：US6506761B1

  公开（公告）日：2003-01-14