1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 658850
• Molecular Formular: C17H19F3N2O2
• Molecular Mass: 340.3401696
• Monoisotopic Mass: 340.13986252
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)12-3-4-15(23)21(6-12)9-16(24)22-7-13-10-1-2-11(5-10)14(13)8-22/h3-4,6,10-11,13-14H,1-2,5,7-9H2/t10-,11+,13-,14+
• InChIKey: ZNGRKRSQGMVUHW-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.288794
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1936173
• LogD (pH = 7.4): 1.1936173
• Log P: 1.1936173
• Molar Refractivity: 82.4347 cm^3
• Polarizability: 30.418922 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.69
• LOG S: -3.98
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3