1-{3,9-diazaspiro[5.5]undecan-3-yl}-4,4,4-trifluorobutan-1-one

• ChemBase ID: 700571
• Molecular Formular: C13H21F3N2O
• Molecular Mass: 278.3138496
• Monoisotopic Mass: 278.16059796
• SMILES: N1(C(=O)CCC(F)(F)F)CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)CCC(F)(F)F
• InChI: InChI=1S/C13H21F3N2O/c14-13(15,16)2-1-11(19)18-9-5-12(6-10-18)3-7-17-8-4-12/h17H,1-10H2
• InChIKey: MVJSVPNJNPQSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-4,4,4-trifluorobutan-1-one
• Synonyms: 3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1811259
• LogD (pH = 7.4): -1.7079276
• Log P: 1.0498179
• Molar Refractivity: 66.6664 cm^3
• Polarizability: 25.260872 Å^3
• Polar Surface Area: 32.34 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: 1.54
• LOG S: -2.54
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2