1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase ID: 645192
• Molecular Formular: C14H22F4N2O2
• Molecular Mass: 326.3302928
• Monoisotopic Mass: 326.16174083
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H22F4N2O2/c1-19-5-2-13(9-19)3-6-20(7-4-13)11(21)8-22-10-14(17,18)12(15)16/h12H,2-10H2,1H3
• InChIKey: NXCQKVLFTMYYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC Traditional name: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• Synonyms: 2-methyl-8-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.813114
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5718632
• LogD (pH = 7.4): -1.2534665
• Log P: 0.80179554
• Molar Refractivity: 72.8767 cm^3
• Polarizability: 27.703196 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -2.31
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4