4-fluoro-3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 383428
• Molecular Formular: C15H18FN3O5S
• Molecular Mass: 371.3839232
• Monoisotopic Mass: 371.09511991
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)c(cc1)F)N
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H18FN3O5S/c1-18-9-15(24-14(18)21)4-6-19(7-5-15)13(20)11-8-10(25(17,22)23)2-3-12(11)16/h2-3,8H,4-7,9H2,1H3,(H2,17,22,23)
• InChIKey: LQBNPWSFZZGEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzenesulfonamide
• Synonyms: 4-fluoro-3-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35482803
• LogD (pH = 7.4): -0.35750887
• Log P: -0.35479367
• Molar Refractivity: 86.5706 cm^3
• Polarizability: 33.5459 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -2.43
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 2