5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazin-2-ol

• ChemBase ID: 338948
• Molecular Formular: C19H20FN3O2
• Molecular Mass: 341.3794032
• Monoisotopic Mass: 341.15395512
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H20FN3O2/c1-11-6-12(2-5-16(11)20)13-7-14-3-4-15(8-13)23(14)19(25)17-9-22-18(24)10-21-17/h2,5-6,9-10,13-15H,3-4,7-8H2,1H3,(H,22,24)/t13-,14+,15-
• InChIKey: WETMXSYDTDTILS-QDMKHBRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.0
• LOG S: -3.4
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.9652524
• LogD (pH = 7.4): 2.9630933
• Log P: 2.96528
• Molar Refractivity: 91.463 cm^3
• Polarizability: 34.477966 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.690451
• H Acceptors: 4
• H Donor: 1