4-(2-{6-[4-(Butane-1-sulfonylamino)-4-ethoxycarbonyl-but-1-ynyl]-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl}-ethyl)-piperidine-1-carboxylic acid tert-butyl ester | 162748-90-5

• 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: 4-(2-{6-[4-(Butane-1-sulfonylamino)-4-ethoxycarbonyl-but-1-ynyl]-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl}-ethyl)-piperidine-1-carboxylic acid tert-butyl ester
• CAS: 162748-90-5
• 化学式: C₃₁H₄₄N₄O₈S
• 分子量: 632.778
• InChiKey: JBSXLJAHALEWDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.12
• 重原子数：
  44.0
• 可旋转键数：
  11.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  156.87
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  4-(2-{6-[4-(Butane-1-sulfonylamino)-4-ethoxycarbonyl-but-1-ynyl]-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl}-ethyl)-piperidine-1-carboxylic acid tert-butyl ester 在 palladium on activated charcoal lithium hydroxide 、 氢气 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 生成 2-(butylsulfonylamino)-5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,4-dioxo-1H-quinazolin-6-yl]pentanoic acid
  参考文献：
  名称：

  Nonpeptide glycoprotein IIb/IIIa inhibitors: Substituted quinazolinediones and quinazolinones as potent fibrinogen receptor antagonists

  摘要：

  The synthesis and biological activity of a series of 3,6-substituted quinazolinediones and quinazolinones are described. The potent activity of these compounds as platelet aggregation inhibitors demonstrates the utility of these structures as central templates for nonpeptide RGD mimics. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00047-x
• 作为产物：
  描述：

  ethyl 2-amino-4-pentynoate 在 copper(l) iodide 、 四(三苯基膦)钯 、 二乙胺 、 N,N-二异丙基乙胺 作用下， 生成 4-(2-{6-[4-(Butane-1-sulfonylamino)-4-ethoxycarbonyl-but-1-ynyl]-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl}-ethyl)-piperidine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Nonpeptide glycoprotein IIb/IIIa inhibitors: Substituted quinazolinediones and quinazolinones as potent fibrinogen receptor antagonists

  摘要：

  The synthesis and biological activity of a series of 3,6-substituted quinazolinediones and quinazolinones are described. The potent activity of these compounds as platelet aggregation inhibitors demonstrates the utility of these structures as central templates for nonpeptide RGD mimics. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00047-x