[(2S,6S)-4-(3-fluoropyridin-2-yl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 839335
• Molecular Formular: C17H17FN2O2
• Molecular Mass: 300.3274832
• Monoisotopic Mass: 300.12740601
• SMILES: N1(c2ncccc2F)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1ncccc1F)cccc3
• InChI: InChI=1S/C17H17FN2O2/c18-14-5-3-7-19-16(14)20-8-13-12-4-1-2-6-15(12)22-11-17(13,9-20)10-21/h1-7,13,21H,8-11H2/t13-,17-/m1/s1
• InChIKey: JBLIQKMBJFGNID-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-(3-fluoropyridin-2-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-(3-fluoropyridin-2-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-(3-fluoropyridin-2-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0310595
• LogD (pH = 7.4): 2.0474746
• Log P: 2.0476882
• Molar Refractivity: 81.5882 cm^3
• Polarizability: 30.654041 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.45
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2