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

• ChemBase ID: 474780
• Molecular Formular: C17H19F3N2O2
• Molecular Mass: 340.3401696
• Monoisotopic Mass: 340.13986252
• SMILES: C12(C(=O)NCCC2)CN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)13-4-1-3-12(9-13)10-14(23)22-8-6-16(11-22)5-2-7-21-15(16)24/h1,3-4,9H,2,5-8,10-11H2,(H,21,24)
• InChIKey: ANMKPANEQSYCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.427147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8574849
• LogD (pH = 7.4): 1.8574847
• Log P: 1.857485
• Molar Refractivity: 82.6711 cm^3
• Polarizability: 30.84297 Å^3
• Polar Surface Area: 49.41 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: 1.02
• LOG S: -2.55
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3