2-{[3-(trifluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 423117
• Molecular Formular: C16H19F3N2O2
• Molecular Mass: 328.3294696
• Monoisotopic Mass: 328.13986252
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc(OC(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)23-13-4-1-3-12(9-13)10-21-8-6-15(11-21)5-2-7-20-14(15)22/h1,3-4,9H,2,5-8,10-11H2,(H,20,22)
• InChIKey: UTKMDKSKSLDBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{[3-(trifluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(trifluoromethoxy)benzyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25750765
• LogD (pH = 7.4): 1.1590058
• Log P: 3.0739872
• Molar Refractivity: 75.3872 cm^3
• Polarizability: 29.988222 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.11
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4