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

• ChemBase ID: 429756
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: CCc1noc(c1C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C21H25FN2O2/c1-4-19-20(13(3)26-23-19)21(25)24-16-6-7-17(24)11-15(10-16)14-5-8-18(22)12(2)9-14/h5,8-9,15-17H,4,6-7,10-11H2,1-3H3/t15-,16+,17-
• InChIKey: OXYUTDDYRWMMDT-BJWYYQGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-8-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1198883
• LogD (pH = 7.4): 4.119895
• Log P: 4.119895
• Molar Refractivity: 99.6645 cm^3
• Polarizability: 36.990364 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.55
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3