Propyl-carbamic acid (2R,3S,6R)-6-{2-[3-(2,3-dimethyl-6,7,8,9-tetrahydro-pyrido[3,2-b]azepin-5-yl)-1-methyl-prop-(E)-ylideneaminooxy]-ethyl}-3-(4-methoxy-phenoxy)-3,6-dihydro-2H-pyran-2-ylmethyl ester

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: Propyl-carbamic acid (2R,3S,6R)-6-{2-[3-(2,3-dimethyl-6,7,8,9-tetrahydro-pyrido[3,2-b]azepin-5-yl)-1-methyl-prop-(E)-ylideneaminooxy]-ethyl}-3-(4-methoxy-phenoxy)-3,6-dihydro-2H-pyran-2-ylmethyl ester
• 英文别名: [(2R,3S,6R)-6-[2-[(E)-4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl N-propylcarbamate
• 化学式: C₃₄H₄₈N₄O₆
• 分子量: 608.778
• InChiKey: CORBIBGSYVZINP-PNENIWGWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  44
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  (2R,3S,6R)-1-tert-butyldimethylsilyloxy-3-hydroxy-2,6-epoxynona-4,8-diene 在 (S,S)-DACH-phenyl Trost ligand 、 tris(dibenzylideneacetone)dipalladium(0) chloroform complex 、 四氧化锇 吡啶 、 2,6-二甲基吡啶 、 sodium tetrahydroborate 、 sodium periodate 、 偶氮二甲酸二异丙酯 、 PS-diethylenetriamine 、 四丁基氟化铵 、 溶剂黄146 、 三苯基膦 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 12.3h， 生成 Propyl-carbamic acid (2R,3S,6R)-6-{2-[3-(2,3-dimethyl-6,7,8,9-tetrahydro-pyrido[3,2-b]azepin-5-yl)-1-methyl-prop-(E)-ylideneaminooxy]-ethyl}-3-(4-methoxy-phenoxy)-3,6-dihydro-2H-pyran-2-ylmethyl ester
  参考文献：
  名称：

  Convergent Synthesis of a Complex Oxime Library Using Chemical Domain Shuffling

  摘要：

  yThe synthesis of a complex hybrid oxime library is reported utilizing convergent ligation of alkoxyamine and carbonyl monomers via "chemical domain shuffling". Initial biological screening of the library against human small cell lung carcinoma (A549) cells led to the identification of a novel hybrid dimer in contrast to the corresponding monomeric compounds which were found to be inactive.

  DOI：

  10.1021/ol051023r

文献信息

• Convergent Synthesis of a Complex Oxime Library Using Chemical Domain Shuffling
  作者：Shun Su、Dayle E. Acquilano、Jeevanandam Arumugasamy、Aaron B. Beeler、Erin L. Eastwood、Joshua R. Giguere、Ping Lan、Xiaoguang Lei、Geanna K. Min、Adam R. Yeager、Ya Zhou、James S. Panek、John K. Snyder、Scott E. Schaus、John A. Porco

  DOI：10.1021/ol051023r

  日期：2005.6.1

  yThe synthesis of a complex hybrid oxime library is reported utilizing convergent ligation of alkoxyamine and carbonyl monomers via "chemical domain shuffling". Initial biological screening of the library against human small cell lung carcinoma (A549) cells led to the identification of a novel hybrid dimer in contrast to the corresponding monomeric compounds which were found to be inactive.