1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4,4,4-trifluorobutan-1-one

• ChemBase ID: 549187
• Molecular Formular: C12H19F3N2O3
• Molecular Mass: 296.2860696
• Monoisotopic Mass: 296.13477714
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CCC(F)(F)F
• InChI: InChI=1S/C12H19F3N2O3/c13-12(14,15)2-1-10(18)17-4-6-20-11(8-17)7-16-3-5-19-9-11/h16H,1-9H2
• InChIKey: LRLKNYCODZPZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4,4,4-trifluorobutan-1-one
• Synonyms: 4-(4,4,4-trifluorobutanoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -1.86
• Polar Surface Area: 50.8 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.090342
• LogD (pH = 7.4): -1.5992243
• Log P: -0.065538675
• Molar Refractivity: 64.7037 cm^3
• Polarizability: 25.008156 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3