基本情報
- CAS
2409132-60-9- 標準SMILES
COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](c3ccccc3)N(CCCC(=O)O)CCCC(=O)O)c2=O)c1F- InChIKey
HWYCCACGKNRWJX-NDEPHWFRSA-N- 分子式
- C36H36F5N3O7
- 平均分子量
- 717.7 g/mol
- 単同位体質量
- 717.24734131
名称と識別子
- 優先名称
- (R)-4,4'-((2-(5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)azanediyl)dibutyric acid
- IUPAC
- 4-[3-carboxypropyl-[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
- 英語名
- Butanoic acid, 4,4'-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl]-1-phenylethyl]imino]bis-
- 分子式
- C36H36F5N3O7
- 分子量
- 717.68
名称と別名
2409132-60-9LP8M953L39(R)-4,4'-((2-(5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)azanediyl)dibutyric acid4,4'-((2-(5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)azanediyl)dibutyric acid, (R)-Butanoic acid, 4,4'-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)imino)bis-Butanoic acid, 4,4'-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl]-1-phenylethyl]imino]bis-UNII-LP8M953L39SCHEMBL21693827SCHEMBL30020891HWYCCACGKNRWJX-NDEPHWFRSA-N(R)-4,4'-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)-1-phenylethyl)azanediyl)dibutanoic acid
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 128 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 13
- 回転可能結合数
- 16
- 重原子数
- 51
- 形式電荷
- 0
- 複雑度
- 1,240
物理化学的性質
- 沸点
- 806.7 · 806.7±75.0 °C(Predicted)
- 比重(密度)
- 1.362 · 1.362±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.09 · 4.09±0.10(Predicted)
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