2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 459857
• Molecular Formular: C17H20F4N2O
• Molecular Mass: 344.3471128
• Monoisotopic Mass: 344.15117615
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)Cc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C1CCC2(CN1Cc1cc(ccc1F)C(F)(F)F)CCNCC2
• InChI: InChI=1S/C17H20F4N2O/c18-14-2-1-13(17(19,20)21)9-12(14)10-23-11-16(4-3-15(23)24)5-7-22-8-6-16/h1-2,9,22H,3-8,10-11H2
• InChIKey: ATERMDOJTGLOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-fluoro-5-(trifluoromethyl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7833147
• LogD (pH = 7.4): -0.095943995
• Log P: 2.4366884
• Molar Refractivity: 82.6582 cm^3
• Polarizability: 30.844643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -3.85
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3