(5R,8S)-8-Hydroxymethyl-1-oxa-2,7-diaza-spiro[4.4]non-2-ene-3,7-dicarboxylic acid 7-benzyl ester 3-ethyl ester | 679004-04-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (5R,8S)-8-Hydroxymethyl-1-oxa-2,7-diaza-spiro[4.4]non-2-ene-3,7-dicarboxylic acid 7-benzyl ester 3-ethyl ester
• CAS: 679004-04-7
• 化学式: C₁₈H₂₂N₂O₆
• 分子量: 362.382
• InChiKey: BFYIAFISLZBJDX-KBXCAEBGSA-N

物化性质

• 沸点：
  518.7±60.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.47
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  97.66
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (5R,8S)-8-Hydroxymethyl-1-oxa-2,7-diaza-spiro[4.4]non-2-ene-3,7-dicarboxylic acid 7-benzyl ester 3-ethyl ester 在 草酰氯 、 magnesium sulfate 、 二甲基亚砜 作用下， 以 苯 为溶剂， 生成 (5R,8S)-8-{[(E)-1-Trityl-4,5-dihydro-1H-imidazol-2-ylimino]-methyl}-1-oxa-2,7-diaza-spiro[4.4]non-2-ene-3,7-dicarboxylic acid 7-benzyl ester 3-ethyl ester
  参考文献：
  名称：

  Synthesis and biological evaluation of nonpeptide integrin antagonists containing spirocyclic scaffolds

  摘要：

  Analogues of isoxazoline alpha(v)beta(3) antagonist 1 designed to further restrict the four carbon alkyl tether were prepared by incorporating two spirocyclic scaffolds, 1-oxa-2-azaspiro[4,5]dec-2-ene and 1-oxa-2,7-diazaspiro[4,4]non-2-ene. Additional optimization provided potent antagonists of both alpha(v)beta(3) and alpha(5)beta(1) which are selective over GPIIb/IIIa. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.057
• 作为产物：
  描述：

  (5R,8S)-8-(tert-Butyl-dimethyl-silanyloxymethyl)-1-oxa-2,7-diaza-spiro[4.4]non-2-ene-3,7-dicarboxylic acid 7-benzyl ester 3-ethyl ester 在 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 生成 (5R,8S)-8-Hydroxymethyl-1-oxa-2,7-diaza-spiro[4.4]non-2-ene-3,7-dicarboxylic acid 7-benzyl ester 3-ethyl ester
  参考文献：
  名称：

  Synthesis and biological evaluation of nonpeptide integrin antagonists containing spirocyclic scaffolds

  摘要：

  Analogues of isoxazoline alpha(v)beta(3) antagonist 1 designed to further restrict the four carbon alkyl tether were prepared by incorporating two spirocyclic scaffolds, 1-oxa-2-azaspiro[4,5]dec-2-ene and 1-oxa-2,7-diazaspiro[4,4]non-2-ene. Additional optimization provided potent antagonists of both alpha(v)beta(3) and alpha(5)beta(1) which are selective over GPIIb/IIIa. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.057