2-(2,4,5-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 317930
• Molecular Formular: C14H15F3N2O3S
• Molecular Mass: 348.3407096
• Monoisotopic Mass: 348.07554801
• SMILES: S(=O)(=O)(c1cc(c(cc1F)F)F)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)S(=O)(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C14H15F3N2O3S/c15-9-6-11(17)12(7-10(9)16)23(21,22)19-5-3-14(8-19)2-1-4-18-13(14)20/h6-7H,1-5,8H2,(H,18,20)
• InChIKey: WNTLHNBGAUDBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(2,4,5-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(2,4,5-trifluorophenyl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1829672
• LogD (pH = 7.4): 1.1829492
• Log P: 1.1829675
• Molar Refractivity: 76.3747 cm^3
• Polarizability: 29.475077 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.71
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1