(exo,exo)-N-[[1-[[[[3-[(acetyloxy)methyl]-7-oxabicyclo[2.2.1]hept-2-yl]carbonyl]amino]iminomethyl]-4-piperidinyl]methyl]-1-[N-(methylsulfonyl)-D-phenylalanyl]-L-prolinamide | 185301-93-3

• 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: (exo,exo)-N-[[1-[[[[3-[(acetyloxy)methyl]-7-oxabicyclo[2.2.1]hept-2-yl]carbonyl]amino]iminomethyl]-4-piperidinyl]methyl]-1-[N-(methylsulfonyl)-D-phenylalanyl]-L-prolinamide
• 英文别名: [3-[[amino-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
• CAS: 185301-93-3
• 化学式: C₃₂H₄₆N₆O₈S
• 分子量: 674.819
• InChiKey: BQSMYHPQNJBVOW-IIFLZBEVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  47
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  198
• 氢给体数：
  3
• 氢受体数：
  9

文献信息

• Acyl guanidine and amidine prodrugs
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：EP0743320A2

  公开（公告）日：1996-11-20

  Acyl guanidine, thioguanidine and amidine compounds are provided which have the structure wherein Z is a substructure which when linked to forms a prodrug of compounds with pharmaceutically active properties. In preferred embodiments, Z is a thrombin inhibitor substructure containing residues binding at the distal and proximal sites with the proviso that Z does not contain boron or a boron-containing moiety. Ax and A'x may be the same or different and are independently selected from Acyl, H or alkyl, at least one of Ax and A'x being Acyl; and    including all stereoisomers thereof, and pharmaceutically acceptable salts thereof.

  提供了具有以下结构的酰基胍、硫代胍和脒化合物 其中 Z 是子结构，当与 形成具有药用活性的化合物原药。在优选的实施方案中，Z 是一种凝血酶抑制剂亚结构，含有在远端和近端位点结合的残基，但条件是 Z 不含硼或含硼分子。 Ax和A'x可以相同或不同，并独立地选自酰基、H或烷基，Ax和A'x中至少有一个是酰基；以及 包括其所有立体异构体及其药学上可接受的盐类。