Revised Substituent Entropy Constants σ_<S°> for Di- and Tri-Substituted Benzene Derivatives, and Their Applications for Substrates Having Two Substituted Phenyl Rings
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概要
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The revised substituent entropy constants σ_<S°> representing both dispersion and repulsion interactions are expressed by the next equations; σ_<S°>(12)=0.859Σσ_<S°>(mono)-0.011;σ_<S°>(13)=0.894Σσ_<S°>(mono)-0.013;σ_<S°>(14)=0.905Σσ_<S°>(mono)-0.022; σ_<S°>(123)=0.779Σσ_<S°>(mono)-0.021; σ_<S°>(124)=0.765Σσ_<S°>(mono)-0.007; σ_<S°>(135)=0.817Σσ_<S°>(mono)-0.033; where the correction due to the symmetry number, n×Rln2,should be introduced optionally. The descriptors σ_<S°> of the substrates having two substituted phenyl rings-namely, biphenyls, diphenyl ethers, -amines, -methanes, sulfides and benzophenones-could be determined by the joint use of the next equations; σ_<S°>(1234)=0.704Σσ_<S°>(mono)-0.024;σ_<S°>(1235)=0.702Σσ_<S°>(mono)-0.018; σ_<S°>(1245)=0.706Σσ_<S°>(mono)-0.023; σ_<S°>(penta)=0.618Σσ_<S°>(mono)-0.012;σ_<S°>(hexa)=0.570Σσ_<S°>(mono)-0.012.Observed results suggest that the concept of isosterism could probably be related to a similar level of dispersion and repulsion interactions between receptor and substrate.
- 公益社団法人日本薬学会の論文
- 1991-11-25
著者
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川木 秀子
Faculty of Pharmaceutical Sciences, Kinki University
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佐々木 喜男
Faculty of Pharmaceutical Sciences, Osaka University
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佐々木 喜男
Faculty Of Pharmaceutical Sciences Osaka University
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Takagi T
Faculty Of Pharmaceutical Sciences Setsunan University
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高木 達也
Faculty of Pharmaceutical Sciences, Osaka University
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高木 達也
Genome Information Research Center Osaka University
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川木 秀子
Faculty Of Pharmaceutical Sciences Kinki University
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高木 達也
大阪大 大学院
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