3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 747062
• 分子式: C13H15F3N2O3
• 平均质量: 304.2650096
• 单一同位素质量: 304.10347701
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O3/c1-7-5-18(6-12(7,2)21)11(20)8-3-4-9(13(14,15)16)17-10(8)19/h3-4,7,21H,5-6H2,1-2H3,(H,17,19)/t7-,12+/m1/s1
• InChIKey: VWELPJZLPTVISN-KRTXAFLBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.642143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2761261
• LogD (pH = 7.4): 2.273714
• Log P: 2.276157
• 摩尔折射率: 68.5825 cm^3
• 极化性: 25.182177 Å^3
• 极化表面积: 73.66 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: 0.81
• LOG S: -2.11
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2