1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 330506
• 分子式: C15H14F3N3O2S
• 平均质量: 357.3507696
• 单一同位素质量: 357.07588236
• SMILES: c1(c(=O)n(CC(=O)N2C(c3nccs3)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2S/c16-15(17,18)10-3-1-6-20(14(10)23)9-12(22)21-7-2-4-11(21)13-19-5-8-24-13/h1,3,5-6,8,11H,2,4,7,9H2
• InChIKey: BYHLEXJECORAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.190044
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1929295
• LogD (pH = 7.4): 1.1930923
• Log P: 1.1930945
• 摩尔折射率: 82.3661 cm^3
• 极化性: 30.186176 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4