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

• ChemBase ID: 330506
• Molecular Formular: C15H14F3N3O2S
• Molecular Mass: 357.3507696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.190044
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1929295
• LogD (pH = 7.4): 1.1930923
• Log P: 1.1930945
• Molar Refractivity: 82.3661 cm^3
• Polarizability: 30.186176 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -3.33
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4