| 1186613-31-9

• 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
• CAS: 1186613-31-9
• 化学式: C₆₃H₁₀₀N₇O₁₆P
• 分子量: 1242.5
• InChiKey: UMGVDJOKECMCKL-USHUZDFDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.39
• 重原子数：
  87.0
• 可旋转键数：
  25.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  343.12
• 氢给体数：
  8.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  在 三异丙基硅烷 、 水 、 三氟乙酸 作用下， 反应 12.0h， 生成 (4S)-4-amino-5-[[(3S,6S)-13-[[3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-3-oxopropyl]-hydroxyphosphoryl]-3-(carboxymethyl)-2,5-dioxo-1,4-diazacyclotridec-6-yl]amino]-5-oxopentanoic acid
  参考文献：
  名称：

  Prolonged stability by cyclization: Macrocyclic phosphino dipeptide isostere inhibitors of β-secretase (BACE1)

  摘要：

  Cyclization of recently reported linear phosphino dipeptide isostere inhibitors of BACE1 via side chain olefin metathesis yielded macrocyclic BACE1 inhibitors. The most potent compound II-P1 (IC50 of 47 nM) and the corresponding linear analog I were tested for serum stability. The approach led to three times prolonged half life serum stability of 44 min for the macrocyclic inhibitor II-P1 compared to the linear compound I. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.05.053
• 作为产物：
  描述：

  在 palladium on carbon 、 氢气 作用下， 以 二氯甲烷 、 叔丁醇 为溶剂， 反应 36.0h， 生成
  参考文献：
  名称：

  Prolonged stability by cyclization: Macrocyclic phosphino dipeptide isostere inhibitors of β-secretase (BACE1)

  摘要：

  Cyclization of recently reported linear phosphino dipeptide isostere inhibitors of BACE1 via side chain olefin metathesis yielded macrocyclic BACE1 inhibitors. The most potent compound II-P1 (IC50 of 47 nM) and the corresponding linear analog I were tested for serum stability. The approach led to three times prolonged half life serum stability of 44 min for the macrocyclic inhibitor II-P1 compared to the linear compound I. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.05.053