tert-butyl N-(2,3-dihydro-1H-inden-1-ylmethylsulfonyl)carbamate | 206198-17-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: tert-butyl N-(2,3-dihydro-1H-inden-1-ylmethylsulfonyl)carbamate
• CAS: 206198-17-6
• 化学式: C₁₅H₂₁NO₄S
• 分子量: 311.402
• InChiKey: QRUJVPFHRWQFRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  80.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl N-(2,3-dihydro-1H-inden-1-ylmethylsulfonyl)carbamate 在 potassium tert-butylate 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 生成 3-Benzyloxycarbonylamino-5-(indan-1-ylmethanesulfonylamino)4-oxo-pentanoic acid
  参考文献：
  名称：

  The design and synthesis of sulfonamides as caspase-1 inhibitors

  摘要：

  A series of sulfonamides (1) has been prepared as inhibitors of interleukin-1beta converting enzyme (ICE), also known as caspase 1. These compounds were designed to improve potency by rigidifying the enzyme bound molecule through an intramolecular hydrogen bond. An X-ray crystal structure of a representative member of this series bound to the active site of ICE, confirms the presence of the hydrogen bonding interaction. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.065
• 作为产物：
  描述：

  N-甲基磺酰基氨基甲酸叔丁酯 在 palladium on activated charcoal 正丁基锂 、 氢气 作用下， 生成 tert-butyl N-(2,3-dihydro-1H-inden-1-ylmethylsulfonyl)carbamate
  参考文献：
  名称：

  The design and synthesis of sulfonamides as caspase-1 inhibitors

  摘要：

  A series of sulfonamides (1) has been prepared as inhibitors of interleukin-1beta converting enzyme (ICE), also known as caspase 1. These compounds were designed to improve potency by rigidifying the enzyme bound molecule through an intramolecular hydrogen bond. An X-ray crystal structure of a representative member of this series bound to the active site of ICE, confirms the presence of the hydrogen bonding interaction. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.065