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

• ChemBase ID: 374388
• Molecular Formular: C19H21F3N2O2
• Molecular Mass: 366.3774496
• Monoisotopic Mass: 366.15551258
• SMILES: n1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(oc1c1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O2/c1-11-17(10-24-14-5-6-15(24)9-16(25)8-14)23-18(26-11)12-3-2-4-13(7-12)19(20,21)22/h2-4,7,14-16,25H,5-6,8-10H2,1H3/t14-,15+,16+
• InChIKey: KZFKEOWRHLDDOK-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33446187
• LogD (pH = 7.4): 2.1058471
• Log P: 2.883577
• Molar Refractivity: 101.6186 cm^3
• Polarizability: 34.80659 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.42
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3