1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 350071
• Molecular Formular: C16H17F3N2O3
• Molecular Mass: 342.3129896
• Monoisotopic Mass: 342.11912707
• SMILES: c1(c(=O)n(CC(=O)N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3/c17-16(18,19)11-2-1-5-20(15(11)23)8-14(22)21-6-9-10(7-21)13-4-3-12(9)24-13/h1-2,5,9-10,12-13H,3-4,6-8H2/t9-,10+,12+,13-
• InChIKey: DDMIZHHVLUEEHB-QZHINBJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28715
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15144289
• LogD (pH = 7.4): 0.1514429
• Log P: 0.1514429
• Molar Refractivity: 79.4471 cm^3
• Polarizability: 29.382889 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.67
• LOG S: -2.27
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3