8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 574180
• Molecular Formular: C14H17F3N4O2
• Molecular Mass: 330.3055896
• Monoisotopic Mass: 330.13036046
• SMILES: c1(N2CCC3(OC(=O)NC3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H17F3N4O2/c15-14(16,17)3-1-10-2-6-18-11(20-10)21-7-4-13(5-8-21)9-19-12(22)23-13/h2,6H,1,3-5,7-9H2,(H,19,22)
• InChIKey: NRWWJGMHVXSVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.575989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6945513
• LogD (pH = 7.4): 1.7046282
• Log P: 1.7047609
• Molar Refractivity: 76.0694 cm^3
• Polarizability: 27.967552 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.66
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3