(S)-tert-butyl 1,5-dioxo-1,5-bis(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino)pentan-2-ylcarbamate | 1079304-74-7

• 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: (S)-tert-butyl 1,5-dioxo-1,5-bis(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino)pentan-2-ylcarbamate
• 英文别名: tert-butyl N-[(2S)-1,5-dioxo-1,5-bis[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]pentan-2-yl]carbamate
• CAS: 1079304-74-7
• 化学式: C₄₀H₅₁N₇O₄
• 分子量: 693.889
• InChiKey: SDWNZYRDLZAVEZ-UMSFTDKQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  51
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  146
• 氢给体数：
  5
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (S)-tert-butyl 1,5-dioxo-1,5-bis(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino)pentan-2-ylcarbamate 在 乙酰氯 作用下， 以 甲醇 为溶剂， 生成 (S)-2-amino-N1,N5-bis(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl)pentanediamide
  参考文献：
  名称：

  Tacrine based human cholinesterase inhibitors: Synthesis of peptidic-tethered derivatives and their effect on potency and selectivity

  摘要：

  Tacrine based reversible inhibitors of cholinesterases (ChEIs) containing peptidic tethers were synthesized to interact with specific regions at the gorge level, and their potency was determined with human ( h) acetylcholinesterase and butyrylcholinesterase. Analogues 3ij and 31,m were identified as promising hits and may pave the way for the development of a new series of tacrine based enzyme selective hChEIs. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.076
• 作为产物：
  描述：

  Boc-L-谷氨酸 、 9-(2-aminoethylamino)-1,2,3,4-tetrahydroacridine 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-tert-butyl 1,5-dioxo-1,5-bis(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino)pentan-2-ylcarbamate
  参考文献：
  名称：

  Tacrine based human cholinesterase inhibitors: Synthesis of peptidic-tethered derivatives and their effect on potency and selectivity

  摘要：

  Tacrine based reversible inhibitors of cholinesterases (ChEIs) containing peptidic tethers were synthesized to interact with specific regions at the gorge level, and their potency was determined with human ( h) acetylcholinesterase and butyrylcholinesterase. Analogues 3ij and 31,m were identified as promising hits and may pave the way for the development of a new series of tacrine based enzyme selective hChEIs. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.076

文献信息

• Tacrine based human cholinesterase inhibitors: Synthesis of peptidic-tethered derivatives and their effect on potency and selectivity
  作者：Stefania Butini、Egeria Guarino、Giuseppe Campiani、Margherita Brindisi、Salvatore Sanna Coccone、Isabella Fiorini、Ettore Novellino、Tatyana Belinskaya、Ashima Saxena、Sandra Gemma

  DOI：10.1016/j.bmcl.2008.08.076

  日期：2008.10

  Tacrine based reversible inhibitors of cholinesterases (ChEIs) containing peptidic tethers were synthesized to interact with specific regions at the gorge level, and their potency was determined with human ( h) acetylcholinesterase and butyrylcholinesterase. Analogues 3ij and 31,m were identified as promising hits and may pave the way for the development of a new series of tacrine based enzyme selective hChEIs. (C) 2008 Elsevier Ltd. All rights reserved.