3-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 389286
• Molecular Formular: C15H17F3N2O2
• Molecular Mass: 314.3028896
• Monoisotopic Mass: 314.12421245
• SMILES: C1(=O)N(CC2(O1)CCNCC2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)CN1CC2(OC1=O)CCNCC2)(F)F
• InChI: InChI=1S/C15H17F3N2O2/c16-15(17,18)12-3-1-11(2-4-12)9-20-10-14(22-13(20)21)5-7-19-8-6-14/h1-4,19H,5-10H2
• InChIKey: PZHXPKFLYJJDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[4-(trifluoromethyl)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1624702
• LogD (pH = 7.4): -0.22488396
• Log P: 2.0346785
• Molar Refractivity: 74.5462 cm^3
• Polarizability: 28.171722 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -2.68
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3