(3S)-4-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid | 1026688-17-4

• 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: (3S)-4-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• CAS: 1026688-17-4
• 化学式: C₂₅H₂₉N₃O₇
• 分子量: 483.521
• InChiKey: ZLWUVXGZLRFHJB-BJLQDIEVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  133
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (3aR,6aS)-1'-cyclopropanecarbonyl-hexahydro-spiro[cyclobutane-1,3'-pyrrolo-[3,2-b]pyrrol]-2'-one hydrochloride 在 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 乙腈 为溶剂， 生成 (3S)-4-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
  参考文献：
  名称：

  Pyrrolidine-5,5-trans-lactams. 2. The Use of X-ray Crystal Structure Data in the Optimization of P3 and P4 Substituents

  摘要：

  [GRAPHICS]In this, the second of two letters, we describe the elaboration of the pyrrolidine-5,5-trans-lactam template to delineate the requirements for optimal substitution of the pyrrolidine and lactam nitrogen atoms. Central to the strategy is the use of rapid iterative synthesis in conjunction with X-ray crystal structure determination of ligand-protein complexes.

  DOI：

  10.1021/ol027014p

文献信息

• Pyrrolidine-5,5-<i>trans</i>-lactams. 2. The Use of X-ray Crystal Structure Data in the Optimization of P3 and P4 Substituents
  作者：David M. Andrews、Helene Chaignot、Barry A. Coomber、Andrew C. Good、S. Lucy Hind、Martin R. Johnson、Paul S. Jones、Gail Mills、J. Ed Robinson、Tadeusz Skarzynski、Martin J. Slater、Donald O'N Somers

  DOI：10.1021/ol027014p

  日期：2002.12.1

  [GRAPHICS]In this, the second of two letters, we describe the elaboration of the pyrrolidine-5,5-trans-lactam template to delineate the requirements for optimal substitution of the pyrrolidine and lactam nitrogen atoms. Central to the strategy is the use of rapid iterative synthesis in conjunction with X-ray crystal structure determination of ligand-protein complexes.