(3aR,5R,6S,7aS)-2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 855303
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2/c1-7-8(2)19-14(15(16,17)18)20-13(7)21-5-9-3-11(22)12(23)4-10(9)6-21/h9-12,22-23H,3-6H2,1-2H3/t9-,10+,11+,12-
• InChIKey: IWEVUIHHYCQYQI-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2606668
• LogD (pH = 7.4): 2.2608356
• Log P: 2.2608378
• 摩尔折射率: 79.6467 cm^3
• 极化性: 28.982384 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.92
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2