tert-butyl N-[(2R)-1-[(2S)-2-[(5-carbamohydrazonoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

• 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: tert-butyl N-[(2R)-1-[(2S)-2-[(5-carbamohydrazonoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• 化学式: C₃₁H₃₈N₆O₄S
• 分子量: 590.747
• InChiKey: FZCBDBRNODNYCX-JYFHCDHNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  42
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  180
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-甲基-2-噻吩甲腈 在 N-甲基吗啉 、 吡啶 、 N-溴代丁二酰亚胺(NBS) 、 硫化氢 、 sodium hydride 、 1-羟基苯并三唑 、 一水合肼 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 、 三氟乙酸 、 过氧化苯甲酰 作用下， 以 四氢呋喃 、 甲醇 、 四氯化碳 、 二氯甲烷 、 乙腈 为溶剂， 生成 tert-butyl N-[(2R)-1-[(2S)-2-[(5-carbamohydrazonoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
  参考文献：
  名称：

  Noncovalent tripeptidic thrombin inhibitors incorporating amidrazone, amine and amidine functions at P1

  摘要：

  A series of noncovalent tripeptidic thrombin inhibitors incorporating amidrazone, amine and amidine functions at PI was investigated. While the amidrazone and the amine series displayed limited oral absorption, the amidine series demonstrated generally good oral absorption and strong antithrombotic activity; the single-digit picomolar K-i achieved from this series is among the best yet reported. The present work highlights the benzamidine compound 11f (LB30812) that exhibits excellent overall profiles of potency, oral absorption and antithrombotic efficacy. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00093-8

文献信息

• Noncovalent tripeptidic thrombin inhibitors incorporating amidrazone, amine and amidine functions at P1
  作者：Koo Lee、Won-Hyuk Jung、Cheol Won Park、Hee Dong Park、Sun Hwa Lee、O Hwan Kwon

  DOI：10.1016/s0960-894x(02)00093-8

  日期：2002.4

  A series of noncovalent tripeptidic thrombin inhibitors incorporating amidrazone, amine and amidine functions at PI was investigated. While the amidrazone and the amine series displayed limited oral absorption, the amidine series demonstrated generally good oral absorption and strong antithrombotic activity; the single-digit picomolar K-i achieved from this series is among the best yet reported. The present work highlights the benzamidine compound 11f (LB30812) that exhibits excellent overall profiles of potency, oral absorption and antithrombotic efficacy. (C) 2002 Elsevier Science Ltd. All rights reserved.