9-{[4-(trifluoromethoxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 585900
• Molecular Formular: C17H22F3NO2
• Molecular Mass: 329.3572896
• Monoisotopic Mass: 329.16026361
• SMILES: C(Oc1ccc(CN2CCC3(CC2)CCOCC3)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC2(CC1)CCOCC2)(F)F
• InChI: InChI=1S/C17H22F3NO2/c18-17(19,20)23-15-3-1-14(2-4-15)13-21-9-5-16(6-10-21)7-11-22-12-8-16/h1-4H,5-13H2
• InChIKey: DABQLGQCONRDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[4-(trifluoromethoxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-{[4-(trifluoromethoxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-[4-(trifluoromethoxy)benzyl]-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95318973
• LogD (pH = 7.4): 2.6657894
• Log P: 3.9606702
• Molar Refractivity: 78.386 cm^3
• Polarizability: 31.242878 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -3.4
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4