(3aS,6S,6aR)-1-[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]pyrrolidine-2-carbonyl]-N,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (3aS,6S,6aR)-1-[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]pyrrolidine-2-carbonyl]-N,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
• 英文别名: (3aS,6S,6aR)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-N,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
• 化学式: C₂₆H₃₃N₅O₅S
• 分子量: 527.645
• InChiKey: BYMIQQAIXXQEHZ-NGXQKHRBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  119
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  异氰酸甲酯 、 (3S,3aR,6aS)-4-[((2S)-1-{[5-(dimethylamino)-1-naphthyl]sulfonyl}pyrrolidin-2-yl)carbonyl]-3-methylhexahydropyrrolo[3,2-b]pyrrol-2-one 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 (3aS,6S,6aR)-1-[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]pyrrolidine-2-carbonyl]-N,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
  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.