(3S,3aR,6aS)-4-[(S)-1-(5-Dimethylamino-naphthalene-1-sulfonyl)-pyrrolidine-2-carbonyl]-3-methyl-1-(4-nitro-phenyl)-hexahydro-pyrrolo[3,2-b]pyrrol-2-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (3S,3aR,6aS)-4-[(S)-1-(5-Dimethylamino-naphthalene-1-sulfonyl)-pyrrolidine-2-carbonyl]-3-methyl-1-(4-nitro-phenyl)-hexahydro-pyrrolo[3,2-b]pyrrol-2-one
• 英文别名: (3aS,6S,6aR)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-6-methyl-4-(4-nitrophenyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
• 化学式: C₃₀H₃₃N₅O₆S
• 分子量: 591.688
• InChiKey: FUJNKKUFEJYIOW-YORPTFRRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  42
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  135
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  1-溴-4-硝基苯 、 (3S,3aR,6aS)-4-[((2S)-1-{[5-(dimethylamino)-1-naphthyl]sulfonyl}pyrrolidin-2-yl)carbonyl]-3-methylhexahydropyrrolo[3,2-b]pyrrol-2-one 在 potassium carbonate 、 copper(l) chloride 作用下， 以 xylene 为溶剂， 生成 (3S,3aR,6aS)-4-[(S)-1-(5-Dimethylamino-naphthalene-1-sulfonyl)-pyrrolidine-2-carbonyl]-3-methyl-1-(4-nitro-phenyl)-hexahydro-pyrrolo[3,2-b]pyrrol-2-one
  参考文献：
  名称：

  Pyrrolidine-5,5-trans-lactams as novel mechanism-based inhibitors of human cytomegalovirus protease. Part 3: potency and plasma stability

  摘要：

  Mechanism-based inhibitors of HCMV protease, which Lire stable to human plasma (greater than or equal to20h) and have single-figure potency in the muM range against HCMV protease, have been developed based on the dansylprohne alpha-methyl pyrrolidine-5,5-translactam nucleus. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00294-9

文献信息

• Pyrrolidine-5,5-trans-lactams as novel mechanism-based inhibitors of human cytomegalovirus protease. Part 3: potency and plasma stability
  作者：Alan D Borthwick、Anne M Exall、Terry M Haley、Deborah L Jackson、Andrew M Mason、Gordon G Weingarten

  DOI：10.1016/s0960-894x(02)00294-9

  日期：2002.7

  Mechanism-based inhibitors of HCMV protease, which Lire stable to human plasma (greater than or equal to20h) and have single-figure potency in the muM range against HCMV protease, have been developed based on the dansylprohne alpha-methyl pyrrolidine-5,5-translactam nucleus. (C) 2002 Elsevier Science Ltd. All rights reserved.