[1-(2-methoxy-4-methylbenzenesulfonylamino)-4-methyl-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]acetic acid ethyl ester | 856897-73-9

• 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-1,2,5,6-tetrahydropyridin-3-yl]acetic acid ethyl ester
• 英文别名: [1-(2-Methoxy-4-methylbenzenesulfonylamino)-4-methyl-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]acetic acid ethyl ester；ethyl 2-[1-[(2-methoxy-4-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetate
• CAS: 856897-73-9
• 化学式: C₁₈H₂₄N₂O₆S
• 分子量: 396.464
• InChiKey: NKHCFFPMXCGFNO-UHFFFAOYSA-N

物化性质

• 沸点：
  537.7±60.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 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-1,2,5,6-tetrahydropyridin-3-yl]acetic acid ethyl ester 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  From natural products to achiral drug prototypes: Potent thrombin inhibitors based on P2/P3 dihydropyrid-2-one core motifs

  摘要：

  A series of dihydropyrid-2-ones was synthesized and tested for inhibitory activity against serine protease enzymes. Moderate to low nanomolar inhibitory activities were obtained against thrombin and excellent selectivity against trypsin was observed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.107
• 作为产物：
  描述：

  (1-amino-4-methyl-2-oxo-1,2,5,6-tetrahydro-pyridin-3-yl)-acetic acid ethyl ester 、 2-甲氧基-4-甲基苯磺酰氯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 [1-(2-methoxy-4-methylbenzenesulfonylamino)-4-methyl-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]acetic acid ethyl ester
  参考文献：
  名称：

  From natural products to achiral drug prototypes: Potent thrombin inhibitors based on P2/P3 dihydropyrid-2-one core motifs

  摘要：

  A series of dihydropyrid-2-ones was synthesized and tested for inhibitory activity against serine protease enzymes. Moderate to low nanomolar inhibitory activities were obtained against thrombin and excellent selectivity against trypsin was observed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.107

文献信息

• From natural products to achiral drug prototypes: Potent thrombin inhibitors based on P2/P3 dihydropyrid-2-one core motifs
  作者：Stephen Hanessian、Eric Therrien、Jianbin Zhang、Willem van Otterlo、Yafeng Xue、David Gustafsson、Ingemar Nilsson、Ola Fjellström

  DOI：10.1016/j.bmcl.2009.07.107

  日期：2009.9

  A series of dihydropyrid-2-ones was synthesized and tested for inhibitory activity against serine protease enzymes. Moderate to low nanomolar inhibitory activities were obtained against thrombin and excellent selectivity against trypsin was observed. (C) 2009 Elsevier Ltd. All rights reserved.