4-fluoro-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 555931
• Molecular Formular: C15H19FN2O4S
• Molecular Mass: 342.3857632
• Monoisotopic Mass: 342.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(OCCC3)CC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCC2(CC1)CCCO2)S(=O)(=O)N
• InChI: InChI=1S/C15H19FN2O4S/c16-13-3-2-11(23(17,20)21)10-12(13)14(19)18-7-5-15(6-8-18)4-1-9-22-15/h2-3,10H,1,4-9H2,(H2,17,20,21)
• InChIKey: RURZJOSUFAKDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}benzenesulfonamide
• Synonyms: 4-fluoro-3-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31068888
• LogD (pH = 7.4): 0.30800804
• Log P: 0.31072322
• Molar Refractivity: 83.2102 cm^3
• Polarizability: 32.22379 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.55
• LOG S: -2.54
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 2