(1R,3S,5S)-8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 571120
• Molecular Formular: C19H23FN2O3
• Molecular Mass: 346.3959232
• Monoisotopic Mass: 346.16927083
• SMILES: c1(nc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(o1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O)F
• InChI: InChI=1S/C19H23FN2O3/c1-11-18(10-22-12-3-4-13(22)8-14(23)7-12)21-19(25-11)16-9-15(24-2)5-6-17(16)20/h5-6,9,12-14,23H,3-4,7-8,10H2,1-2H3/t12-,13+,14+
• InChIKey: WPWJDTUZFBMOBR-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4767567
• LogD (pH = 7.4): 1.2874374
• Log P: 1.9907593
• Molar Refractivity: 102.3245 cm^3
• Polarizability: 35.967922 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -2.25
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4