(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-N-(2-hydroxypyridin-3-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

• ChemBase ID: 616569
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)Nc1c(nccc1)O
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)Nc1cccnc1O
• InChI: InChI=1S/C20H22FN3O2/c1-12-9-13(4-7-17(12)21)14-10-15-5-6-16(11-14)24(15)20(26)23-18-3-2-8-22-19(18)25/h2-4,7-9,14-16H,5-6,10-11H2,1H3,(H,22,25)(H,23,26)/t14-,15+,16-
• InChIKey: JTKQMIIOJZPHJL-MUJYYYPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-N-(2-hydroxypyridin-3-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• IUPAC Traditional name: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-N-(2-hydroxypyridin-3-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• Synonyms: (3-endo)-3-(4-fluoro-3-methylphenyl)-N-(2-hydroxypyridin-3-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.430259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8505416
• LogD (pH = 7.4): 3.8502295
• Log P: 3.8506267
• Molar Refractivity: 98.4532 cm^3
• Polarizability: 36.684887 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.86
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2