(1R,5S)-6-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 609004
• Molecular Formular: C19H19F3N2O3
• Molecular Mass: 380.3609696
• Monoisotopic Mass: 380.13477714
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)13-4-2-6-15(8-13)26-11-16-9-17(23-27-16)18(25)24-10-12-3-1-5-14(24)7-12/h2,4,6,8-9,12,14H,1,3,5,7,10-11H2/t12-,14+/m1/s1
• InChIKey: IHFVBLAGJBKLIE-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6324272
• LogD (pH = 7.4): 3.6324272
• Log P: 3.6324272
• Molar Refractivity: 92.08 cm^3
• Polarizability: 33.904392 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -4.99
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4