(3aR,5R,6S,7aS)-2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 554396
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)cc(cc1)F
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H26FN3O2/c1-12-5-13(2)24(22-12)18-4-3-17(21)6-16(18)11-23-9-14-7-19(25)20(26)8-15(14)10-23/h3-6,14-15,19-20,25-26H,7-11H2,1-2H3/t14-,15+,19+,20-
• InChIKey: SHKVWEGAXNBYDL-FYXYJPLOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0865622
• LogD (pH = 7.4): 0.6886006
• Log P: 1.5736269
• 摩尔折射率: 99.835 cm^3
• 极化性: 38.465397 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.11
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3