(1R,5S)-8-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 560005
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC[C@@H]1CNC2)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C20H27N3O2/c1-12-8-19(24-4)13(2)7-17(12)20-22-18(14(3)25-20)11-23-15-5-6-16(23)10-21-9-15/h7-8,15-16,21H,5-6,9-11H2,1-4H3/t15-,16+
• InChIKey: PWKQQTFIXCEEKV-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-8-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16322553
• LogD (pH = 7.4): 1.0525601
• Log P: 3.0209122
• Molar Refractivity: 109.2216 cm^3
• Polarizability: 38.879356 Å^3
• Polar Surface Area: 50.53 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: 3.46
• LOG S: -3.64
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 4