8-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 686959
• Molecular Formular: C17H20F3NO2
• Molecular Mass: 327.3414096
• Monoisotopic Mass: 327.14461355
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(cc1)C(F)(F)F)CCCO2
• InChI: InChI=1S/C17H20F3NO2/c18-17(19,20)14-4-2-13(3-5-14)12-21-10-9-16(7-1-11-23-16)8-6-15(21)22/h2-5H,1,6-12H2
• InChIKey: AFZCZSKMJRGUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-[4-(trifluoromethyl)benzyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6487057
• LogD (pH = 7.4): 2.648706
• Log P: 2.648706
• Molar Refractivity: 80.7506 cm^3
• Polarizability: 30.27514 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.56
• LOG S: -3.77
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3