1-(2,2-dimethylpropyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 448164
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C(F)(F)F)cc1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-14(2,3)9-21-8-11(6-13(21)22)20-12-5-4-10(7-19-12)15(16,17)18/h4-5,7,11H,6,8-9H2,1-3H3,(H,19,20)
• InChIKey: VUUGFQQNMGUOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.578665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.319104
• LogD (pH = 7.4): 2.562322
• Log P: 2.5666091
• 摩尔折射率: 78.6252 cm^3
• 极化性: 28.749872 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.16
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5