2,8-diazaspiro[4.5]decan-3-one; trifluoroacetic acid

• ChemBase ID: 55329
• Molecular Formular: C10H15F3N2O3
• Molecular Mass: 268.2329096
• Monoisotopic Mass: 268.10347701
• SMILES: C12(CC(=O)NC1)CCNCC2.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C8H14N2O.C2HF3O2/c11-7-5-8(6-10-7)1-3-9-4-2-8;3-2(4,5)1(6)7/h9H,1-6H2,(H,10,11);(H,6,7)
• InChIKey: NDPYETUFMCGYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-diazaspiro[4.5]decan-3-one; trifluoroacetic acid
• IUPAC Traditional name: 2,8-diazaspiro[4.5]decan-3-one; trifluoroacetic acid
• Synonyms: 2,8-Diazaspiro[4.5]decan-3-one trifluoroacetate

Database IDs

• MDL Number: MFCD16039369
• PubChem SID: 162060092
• PubChem CID: 50998535

CALCULATED PROPERTIES

• Acid pKa: 14.82492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1965275
• LogD (pH = 7.4): -3.5083008
• Log P: -0.97657984
• Molar Refractivity: 42.3578 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false