(1-{(R)-1-{3-[(E)-2-(5,6-Dimethyl-pyridin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: (1-{(R)-1-{3-[(E)-2-(5,6-Dimethyl-pyridin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid
• 英文别名: 2-[1-[[(1R)-1-[3-[(E)-2-(5,6-dimethylpyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• 化学式: C₃₃H₃₉NO₃S
• 分子量: 529.744
• InChiKey: JKUHAVTVPYKANI-QPKLKHIXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  38
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  95.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (R)-Methyl 1-(((1-(3-(2-(5,6-dimethyl-2-pyridinyl)ethenyl)phenyl)-3-(2-(2-hydroxy-2-propyl)phenyl)propyl)thio)methyl)cyclopropanacetate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成 (1-{(R)-1-{3-[(E)-2-(5,6-Dimethyl-pyridin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid
  参考文献：
  名称：

  A series of non-quinoline cysLT1 receptor antagonists: Sar study on pyridyl analogs of singulair®

  摘要：

  The structure-activity relationship of a series of styrylpyridine analogs of MK-0476 (montelukast, Singulair(R)) is described. This work has led to the identification of a number of potent and orally active cysLT(1), receptor (LTD4 receptor) antagonists including 2ab (1,-733,321) as an optimized candidate. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00051-1

文献信息

• A series of non-quinoline cysLT1 receptor antagonists: Sar study on pyridyl analogs of singulair®
  作者：Daniel Guay、J.Y. Gauthier、C. Dufresne、T.R. Jones、M. McAuliffe、C. McFarlane、K.M. Metters、P. Prasit、C. Rochette、P. Roy、N. Sawyer、R. Zamboni

  DOI：10.1016/s0960-894x(98)00051-1

  日期：1998.3

  The structure-activity relationship of a series of styrylpyridine analogs of MK-0476 (montelukast, Singulair(R)) is described. This work has led to the identification of a number of potent and orally active cysLT(1), receptor (LTD4 receptor) antagonists including 2ab (1,-733,321) as an optimized candidate. (C) 1998 Elsevier Science Ltd. All rights reserved.