di(tert-butyl) 5-[(tert-Butoxycarbonyl)(2-pyridinyl)amino]pentanoylimidodicarbonate | 439609-96-8

• 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: di(tert-butyl) 5-[(tert-Butoxycarbonyl)(2-pyridinyl)amino]pentanoylimidodicarbonate
• 英文别名: di(tert-butyl) 5-[(tert-butoxycarbonyl)(2-pyridyl)amino]pentanoylimidodicarbonate；tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentyl]-N-pyridin-2-ylcarbamate
• CAS: 439609-96-8
• 化学式: C₂₅H₃₉N₃O₇
• 分子量: 493.601
• InChiKey: MIRLBUNKAXEUJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  35
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  115
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  di(tert-butyl) 5-[(tert-Butoxycarbonyl)(2-pyridinyl)amino]pentanoylimidodicarbonate 在 盐酸 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 (7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-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：

  2-氯吡啶-N-氧化物 在 氨 、 碳酸氢钠 作用下， 以 甲醇 、 二氯甲烷 、 叔丁醇 为溶剂， 反应 218.0h， 生成 di(tert-butyl) 5-[(tert-Butoxycarbonyl)(2-pyridinyl)amino]pentanoylimidodicarbonate
  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

• US6846833B2
  申请人：——

  公开号：US6846833B2

  公开（公告）日：2005-01-25
• 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.