2,2-Dimethyl-propionic acid (2R,3R,4S,5S,6R)-4,5-bis-(2,2-dimethyl-propionyloxy)-6-(2,2-dimethyl-propionyloxymethyl)-2-{[(R)-(ethoxycarbonylmethyl-carbamoyl)-pyridin-4-yl-methyl]-formyl-amino}-tetrahydro-pyran-3-yl ester | 334952-98-6

• 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: 2,2-Dimethyl-propionic acid (2R,3R,4S,5S,6R)-4,5-bis-(2,2-dimethyl-propionyloxy)-6-(2,2-dimethyl-propionyloxymethyl)-2-{[(R)-(ethoxycarbonylmethyl-carbamoyl)-pyridin-4-yl-methyl]-formyl-amino}-tetrahydro-pyran-3-yl ester
• CAS: 334952-98-6
• 化学式: C₃₈H₅₇N₃O₁₃
• 分子量: 763.883
• InChiKey: SGVRNLZILVTYOE-OGVPTPHCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.45
• 重原子数：
  54.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  203.03
• 氢给体数：
  1.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  2,2-Dimethyl-propionic acid (2R,3R,4S,5S,6R)-4,5-bis-(2,2-dimethyl-propionyloxy)-6-(2,2-dimethyl-propionyloxymethyl)-2-{[(R)-(ethoxycarbonylmethyl-carbamoyl)-pyridin-4-yl-methyl]-formyl-amino}-tetrahydro-pyran-3-yl ester 在 palladium on activated charcoal N-甲基吗啉 、 盐酸 、 4-二甲氨基吡啶 、 platinum(IV) oxide 、 lithium hydroxide 、 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醇 、 水 、 溶剂黄146 、 乙腈 为溶剂， 生成 (R)-N-[((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-ylcarbamoyl)-methyl]-2-(1-carbamimidoyl-piperidin-4-yl)-2-phenylmethanesulfonylamino-acetamide
  参考文献：
  名称：

  Guanylpiperidine peptidomimetics: potent and selective bis-cation inhibitors of factor Xa

  摘要：

  A novel series of rigid P-3-guanylpiperidine peptide mimics 3-14 was designed as potential factor Xa and prothrombinase inhibitors. Incorporation into a P-2-gly-P-1-argininal motified to highly potent and selective inhibitors. The synthesis and biological activities of these derivatives are reported herein. (C) 2000 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00105-0
• 作为产物：
  描述：

  4-吡啶甲醛 、 甲酸 、 异氰基乙酸乙酯 、 2,3,4,6-四-O-叔戊酰基-beta-D-吡喃半乳糖胺 在 zinc(II) chloride 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 以81%的产率得到2,2-Dimethyl-propionic acid (2R,3R,4S,5S,6R)-4,5-bis-(2,2-dimethyl-propionyloxy)-6-(2,2-dimethyl-propionyloxymethyl)-2-{[(R)-(ethoxycarbonylmethyl-carbamoyl)-pyridin-4-yl-methyl]-formyl-amino}-tetrahydro-pyran-3-yl ester
  参考文献：
  名称：

  Guanylpiperidine peptidomimetics: potent and selective bis-cation inhibitors of factor Xa

  摘要：

  A novel series of rigid P-3-guanylpiperidine peptide mimics 3-14 was designed as potential factor Xa and prothrombinase inhibitors. Incorporation into a P-2-gly-P-1-argininal motified to highly potent and selective inhibitors. The synthesis and biological activities of these derivatives are reported herein. (C) 2000 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00105-0