(1R,9S)-5-Benzyloxymethyl-13-{2-[(1S,2R,5R)-1-hydroxy-5-((S)-1-methoxy-3-methyl-butyl)-2-methyl-cyclohexyl]-2-oxo-acetyl}-3,7-dioxa-13-aza-bicyclo[7.3.1]tridecane-2,8-dione

• 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: (1R,9S)-5-Benzyloxymethyl-13-{2-[(1S,2R,5R)-1-hydroxy-5-((S)-1-methoxy-3-methyl-butyl)-2-methyl-cyclohexyl]-2-oxo-acetyl}-3,7-dioxa-13-aza-bicyclo[7.3.1]tridecane-2,8-dione
• 英文别名: (1S,9R)-13-[2-[(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methylbutyl]-2-methylcyclohexyl]-2-oxoacetyl]-5-(phenylmethoxymethyl)-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione
• 化学式: C₃₃H₄₇NO₉
• 分子量: 601.737
• InChiKey: ABASJTRLKPOSIO-UUZUUNTOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  43
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  129
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1-{[2-((chloromethyl)allyl)oxy]methyl}-4-methoxybenzene 在 4-二甲氨基吡啶 、 sodium perborate 、 硼烷四氢呋喃络合物 、 氢气 、 caesium carbonate 、 1-羟基苯并三唑一水物 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 (1R,9S)-5-Benzyloxymethyl-13-{2-[(1S,2R,5R)-1-hydroxy-5-((S)-1-methoxy-3-methyl-butyl)-2-methyl-cyclohexyl]-2-oxo-acetyl}-3,7-dioxa-13-aza-bicyclo[7.3.1]tridecane-2,8-dione
  参考文献：
  名称：

  Design, synthesis and X-ray crystallographic studies of [7.3.1] and [8.3.1] macrocyclic FKBP-12 ligands

  摘要：

  The design, synthesis, and structure activity relationships of a series of novel macrocyclic FKBP-12 ligands 1 are reported. The crystal structure of the complex between 7 and human FKBP-12 is reported and some SAR results are discussed based on this complex.

  DOI：

  10.1016/0960-894x(96)00032-7

文献信息

• Design, synthesis and X-ray crystallographic studies of [7.3.1] and [8.3.1] macrocyclic FKBP-12 ligands
  作者：Robert E. Babine、T.M. Bleckman、Ethel S. Littlefield、Hans E. Parge、L.A.K. Pelletier、Cristina T. Lewis、Judy V. French、Michael Imbacuan、Susumo Katoh、John H. Tatlock、Richard E. Showalter、J.Ernest Villafranca

  DOI：10.1016/0960-894x(96)00032-7

  日期：1996.2

  The design, synthesis, and structure activity relationships of a series of novel macrocyclic FKBP-12 ligands 1 are reported. The crystal structure of the complex between 7 and human FKBP-12 is reported and some SAR results are discussed based on this complex.