tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutyl]-N-(1,3-thiazol-2-yl)carbamate | 502510-12-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutyl]-N-(1,3-thiazol-2-yl)carbamate
• CAS: 502510-12-5
• 化学式: C₂₂H₃₅N₃O₇S
• 分子量: 485.602
• InChiKey: NJCVRXUPCOCFPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  33
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  144
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutyl]-N-(1,3-thiazol-2-yl)carbamate 在 盐酸 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 (7-{[4-(Thiazol-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
  参考文献：
  名称：

  Substituted benzocyloheptenes as potent and selective αv integrin antagonists

  摘要：

  A novel series of potent and specific alpha(v) integrin antagonists has been obtained by aminoalkyl substitutions on benzocyloheptene acetic acids as a rigid GD bioisostere. The preferred compounds 1-2, 1-3 and 1-8, showed nano- to subnanomolar IC50 values on alpha(v)beta(3) and alpha(v)beta(5) integrins, with favorable pharmacokinetics. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00696-0
• 作为产物：
  描述：

  噻唑-2-氨基甲酸叔丁酯 在 4-二甲氨基吡啶 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 72.0h， 生成 tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutyl]-N-(1,3-thiazol-2-yl)carbamate
  参考文献：
  名称：

  Substituted benzocyloheptenes as potent and selective αv integrin antagonists

  摘要：

  A novel series of potent and specific alpha(v) integrin antagonists has been obtained by aminoalkyl substitutions on benzocyloheptene acetic acids as a rigid GD bioisostere. The preferred compounds 1-2, 1-3 and 1-8, showed nano- to subnanomolar IC50 values on alpha(v)beta(3) and alpha(v)beta(5) integrins, with favorable pharmacokinetics. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00696-0

文献信息

• Substituted benzocyloheptenes as potent and selective αv integrin antagonists
  作者：Françoise Perron-Sierra、Dominique Saint Dizier、Marc Bertrand、Annie Genton、Gordon C Tucker、Patrick Casara

  DOI：10.1016/s0960-894x(02)00696-0

  日期：2002.11

  A novel series of potent and specific alpha(v) integrin antagonists has been obtained by aminoalkyl substitutions on benzocyloheptene acetic acids as a rigid GD bioisostere. The preferred compounds 1-2, 1-3 and 1-8, showed nano- to subnanomolar IC50 values on alpha(v)beta(3) and alpha(v)beta(5) integrins, with favorable pharmacokinetics. (C) 2002 Elsevier Science Ltd. All rights reserved.