(S)-3-{2-[3-(4-{Amino-[(E)-tert-butoxycarbonylimino]-methyl}-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-2-(dibutoxy-phosphorylamino)-propionic acid methyl ester | 221341-09-9

• 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)-3-{2-[3-(4-{Amino-[(E)-tert-butoxycarbonylimino]-methyl}-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-2-(dibutoxy-phosphorylamino)-propionic acid methyl ester
• CAS: 221341-09-9
• 化学式: C₂₉H₄₆N₅O₉P
• 分子量: 639.686
• InChiKey: NNBMHUGTXGDJEG-GITCGBDTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  44.0
• 可旋转键数：
  17.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  189.23
• 氢给体数：
  3.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  (S)-3-{2-[3-(4-{Amino-[(E)-tert-butoxycarbonylimino]-methyl}-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-2-(dibutoxy-phosphorylamino)-propionic acid methyl ester 在 Rabbit liver esterase 、 三氟乙酸 作用下， 以 二氯甲烷 、 水 为溶剂， 生成
  参考文献：
  名称：

  Isoxazoline GPIIb/IIIa antagonists bearing a phosphoramidate

  摘要：

  Isoxazolinylacetamides bearing a phosphoramidate group alpha- to the carboxylate moiety (3) were prepared and evaluated for in vitro antiplatelet efficacy. They were found to bind GPIIb/IIIa with high affinity and were potent antagonists of ADP mediated platelet aggregation. (C) 1999 The DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00709-4
• 作为产物：
  描述：

  三丁基,三丁酯 、 methyl 3-[({3-[4-({[(1,1-dimethylethoxy)carbonyl]amino}iminomethyl)phenyl]-4,5-dihydro-5-isoxazolyl}acetyl)amino]-N-[(phenylmethoxy)carbonyl]-L-alanine 在 碘 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-3-{2-[3-(4-{Amino-[(E)-tert-butoxycarbonylimino]-methyl}-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-2-(dibutoxy-phosphorylamino)-propionic acid methyl ester
  参考文献：
  名称：

  Isoxazoline GPIIb/IIIa antagonists bearing a phosphoramidate

  摘要：

  Isoxazolinylacetamides bearing a phosphoramidate group alpha- to the carboxylate moiety (3) were prepared and evaluated for in vitro antiplatelet efficacy. They were found to bind GPIIb/IIIa with high affinity and were potent antagonists of ADP mediated platelet aggregation. (C) 1999 The DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00709-4