1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 516480
• 分子式: C12H12F3N3O3
• 平均质量: 303.2371896
• 单一同位素质量: 303.08307592
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CN2CC(CC2=O)C(=O)O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3O3/c1-6-2-8(12(13,14)15)17-9(16-6)5-18-4-7(11(20)21)3-10(18)19/h2,7H,3-5H2,1H3,(H,20,21)
• InChIKey: QADYOIMREINESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7119622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9725643
• LogD (pH = 7.4): -2.5196936
• Log P: 0.81652397
• 摩尔折射率: 64.2213 cm^3
• 极化性: 23.85496 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.74
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3