tert-butyl N-[(1S)-1-[(3aS,6aR)-4-(diethylcarbamoyl)-5-oxo-spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-carbonyl]-2-methyl-propyl]carbamate

• 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: tert-butyl N-[(1S)-1-[(3aS,6aR)-4-(diethylcarbamoyl)-5-oxo-spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-carbonyl]-2-methyl-propyl]carbamate
• 英文别名: tert-butyl N-[(2S)-1-[(3aS,6aR)-4-(diethylcarbamoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• 化学式: C₂₄H₄₀N₄O₅
• 分子量: 464.605
• InChiKey: ZRSOYQBQWHFKPK-BZSNNMDCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  99.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  tert-butyl (3a'R,6a'S)-1'-(diethylcarbamoyl)-2'-oxohexahydro-4'H-spiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyrrole]-4'-carboxylate 在 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 生成 tert-butyl N-[(1S)-1-[(3aS,6aR)-4-(diethylcarbamoyl)-5-oxo-spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-carbonyl]-2-methyl-propyl]carbamate
  参考文献：
  名称：

  Design and synthesis of spiro-cyclopentenyl and spiro--dithiolanyl substituted pyrrolidine-5,5-trans-lactams as inhibitors of hepatitis C virus NS3/4A protease

  摘要：

  Using the pyrrolidine-5,5-trans-lactam template, we have designed small, neutral, mechanism-based inhibitors of hepatitis C NS3/4A protease. Compound 2b, with a spiro-cyclobutyl P1 substituent and an isopropyl carbonyl substituent at the lactam. nitrogen, has an IC50 value in the replicon cell-based assay of 3 muM. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00274-9

文献信息

• Design and synthesis of spiro-cyclopentenyl and spiro--dithiolanyl substituted pyrrolidine-5,5-trans-lactams as inhibitors of hepatitis C virus NS3/4A protease
  作者：David M. Andrews、Paul S. Jones、Gail Mills、S.Lucy Hind、Martin J. Slater、Naimisha Trivedi、Katrina J. Wareing

  DOI：10.1016/s0960-894x(03)00274-9

  日期：2003.5

  Using the pyrrolidine-5,5-trans-lactam template, we have designed small, neutral, mechanism-based inhibitors of hepatitis C NS3/4A protease. Compound 2b, with a spiro-cyclobutyl P1 substituent and an isopropyl carbonyl substituent at the lactam. nitrogen, has an IC50 value in the replicon cell-based assay of 3 muM. (C) 2003 Elsevier Science Ltd. All rights reserved.