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

• ChemBase ID: 378960
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1(nc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(o1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C21H28N2O4/c1-12-19(25-3)8-7-17(20(12)26-4)21-22-18(13(2)27-21)11-23-14-5-6-15(23)10-16(24)9-14/h7-8,14-16,24H,5-6,9-11H2,1-4H3/t14-,15+,16+
• InChIKey: FUKSKPJBPVNUCB-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31441095
• LogD (pH = 7.4): 1.4547644
• Log P: 2.2038076
• Molar Refractivity: 113.6125 cm^3
• Polarizability: 40.572075 Å^3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -2.76
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 5