BODIPY荧光团的亲脂性及其在1-辛醇-水体系中的分布

Q4 Chemistry

Proceedings of the National Academy of Sciences of Belarus, Chemical Series Pub Date : 2023-06-05 DOI:10.29235/1561-8331-2023-59-2-150-161

M. Horetski, N. Frolova, V. Shkumatov

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引用次数: 0

摘要

研究了几种BODIPY染料的合成及其亲脂性评价。对于这些化合物，实验描述了1-辛醇和水层之间的分布，并计算了相应的分配系数LogP。实验LogP值与流行的基于片段的方法XLopP3、ALogPS、WLogP、SILICOS-IT和MLogP进行了比较。此外，疏水和极性表面积被发现与量子力学计算。这样可以找到LogP系数与分子表面拓扑结构之间的相关性，并确定相应的甲基、乙酰基和苯基取代基的增量值。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Lipophilicity of BODIPY fluorophores and their distribution in 1-octanol–water system

The work covers synthesis and lipophilicity estimation of several BODIPY dyes. For these compounds, the distribution between 1-octanol and water layers is experimentally described and the corresponding partition coefficients LogP are calculated. The experimental LogP values are compared with popular fragment-based methods XLopP3, ALogPS, WLogP, SILICOS-IT and MLogP. Additionally, the hydrophobic and polar surface areas are found with quantum-mechanical calculations. That allowed to find a correlation between the LogP coefficient and the molecular surface topology, as well as to determine the corresponding incremental values of the methyl, acetyl, and phenyl substituents.

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来源期刊

Proceedings of the National Academy of Sciences of Belarus, Chemical Series Chemistry-Chemistry (miscellaneous)

CiteScore

0.30

自引率

0.00%

发文量