2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 707776
• Molecular Formular: C11H15F3N2O2
• Molecular Mass: 264.2442096
• Monoisotopic Mass: 264.10856239
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CC(F)(F)F
• InChI: InChI=1S/C11H15F3N2O2/c12-11(13,14)6-8(17)16-5-3-10(7-16)2-1-4-15-9(10)18/h1-7H2,(H,15,18)
• InChIKey: UZTFLNCELVRBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.855895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21025772
• LogD (pH = 7.4): 0.21010812
• Log P: 0.21025972
• Molar Refractivity: 57.5349 cm^3
• Polarizability: 21.500135 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.04
• LOG S: -2.47
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2