benzyl 2-[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetate | 174960-95-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: benzyl 2-[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetate
• CAS: 174960-95-3
• 化学式: C₂₅H₂₆N₂O₅S
• 分子量: 466.558
• InChiKey: YNNKALDUFSGBDX-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  benzyl 2-[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetate 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 、 甲苯 为溶剂， 生成 2-[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetic acid
  参考文献：
  名称：

  Novel, Potent Non-Covalent Thrombin Inhibitors Incorporating P3-Lactam Scaffolds

  摘要：

  Evolution of P-1-argininal inhibitor prototypes led to a series of non-covalent P-3-7-membered lactam inhibitors 1a-w, featuring novel peptidomimetic units that probe each of the S-1, S-2, and S-3 specificity pockets of thrombin. Rigid P-1-arginine surrogates possessing a wide range of basicity (calcd pK(a)'ssimilar toneutral-14) were surveyed. The design, synthesis, and biological activity of these targets are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00010-0
• 作为产物：
  描述：

  (S)-3-氨基-2-己内酰胺 在 盐酸 、 potassium carbonate 、 三乙胺 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙酸乙酯 、 乙腈 为溶剂， 反应 33.0h， 生成 benzyl 2-[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetate
  参考文献：
  名称：

  Novel, Potent Non-Covalent Thrombin Inhibitors Incorporating P3-Lactam Scaffolds

  摘要：

  Evolution of P-1-argininal inhibitor prototypes led to a series of non-covalent P-3-7-membered lactam inhibitors 1a-w, featuring novel peptidomimetic units that probe each of the S-1, S-2, and S-3 specificity pockets of thrombin. Rigid P-1-arginine surrogates possessing a wide range of basicity (calcd pK(a)'ssimilar toneutral-14) were surveyed. The design, synthesis, and biological activity of these targets are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00010-0