8-[2-(trifluoromethoxy)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 706899
• Molecular Formular: C15H17F3N2O5S
• Molecular Mass: 394.3660896
• Monoisotopic Mass: 394.08102731
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)S(=O)(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H17F3N2O5S/c16-15(17,18)24-11-4-1-2-5-12(11)26(22,23)20-8-3-6-14(7-9-20)10-19-13(21)25-14/h1-2,4-5H,3,6-10H2,(H,19,21)
• InChIKey: PAQFADCJUFXTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(trifluoromethoxy)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[2-(trifluoromethoxy)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[2-(trifluoromethoxy)phenyl]sulfonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3766623
• LogD (pH = 7.4): 2.3766558
• Log P: 2.3766623
• Molar Refractivity: 80.094 cm^3
• Polarizability: 32.92353 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.49
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3