[1-(2-methoxy-4-methylbenzenesulfonylamino)-4-methyl-2-oxo-1,2-dihydropyridin-3-yl]acetic acid methyl ester | 862205-43-4

• 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: [1-(2-methoxy-4-methylbenzenesulfonylamino)-4-methyl-2-oxo-1,2-dihydropyridin-3-yl]acetic acid methyl ester
• 英文别名: [1-(2-Methoxy-4-methylbenzenesulfonylamino)-4-methyl-2-oxo-1,2-dihydropyridin-3-yl]acetic acid methyl ester；methyl 2-[1-[(2-methoxy-4-methylphenyl)sulfonylamino]-4-methyl-2-oxopyridin-3-yl]acetate
• CAS: 862205-43-4
• 化学式: C₁₇H₂₀N₂O₆S
• 分子量: 380.422
• InChiKey: PIODJWAOIMUTKJ-UHFFFAOYSA-N

物化性质

• 沸点：
  535.4±60.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  26
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [1-(2-methoxy-4-methylbenzenesulfonylamino)-4-methyl-2-oxo-1,2-dihydropyridin-3-yl]acetic acid methyl ester 在 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis, and thrombin-inhibitory activity of pyridin-2-ones as P2/P3 core motifs

  摘要：

  Guided by available X-ray crystal structure data on the serine protease thrombin, a series of pyridin-2-one derivatives were designed and synthesized having diverse functionality at the P-1 and P-3 sites. Potent in vitro activity against thrombin, with excellent selectivity over trypsin was found for selected analogues. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.122
• 作为产物：
  描述：

  (1-amino-4-methyl-2-oxo-1,2-dihydropyridin-3-yl)acetic acid methyl ester 、 2-甲氧基-4-甲基苯磺酰氯 在 吡啶 作用下， 生成 [1-(2-methoxy-4-methylbenzenesulfonylamino)-4-methyl-2-oxo-1,2-dihydropyridin-3-yl]acetic acid methyl ester
  参考文献：
  名称：

  Design, synthesis, and thrombin-inhibitory activity of pyridin-2-ones as P2/P3 core motifs

  摘要：

  Guided by available X-ray crystal structure data on the serine protease thrombin, a series of pyridin-2-one derivatives were designed and synthesized having diverse functionality at the P-1 and P-3 sites. Potent in vitro activity against thrombin, with excellent selectivity over trypsin was found for selected analogues. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.122