S-(4-fluoro-3-methylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethane-1-sulfonamido

• ChemBase ID: 531315
• Molecular Formular: C17H22FN3O4S
• Molecular Mass: 383.4376832
• Monoisotopic Mass: 383.13150542
• SMILES: S(=O)(=O)(NCC(=O)N1CCC2(CC(=O)NC2)CC1)c1cc(c(cc1)F)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H22FN3O4S/c1-12-8-13(2-3-14(12)18)26(24,25)20-10-16(23)21-6-4-17(5-7-21)9-15(22)19-11-17/h2-3,8,20H,4-7,9-11H2,1H3,(H,19,22)
• InChIKey: MSJDRUSJSSAMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-fluoro-3-methylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethane-1-sulfonamido
• IUPAC Traditional name: S-(4-fluoro-3-methylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethanesulfonamido
• Synonyms: 4-fluoro-3-methyl-N-[2-oxo-2-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)ethyl]benzenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.779839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20625286
• LogD (pH = 7.4): -0.20783344
• Log P: -0.20623258
• Molar Refractivity: 93.7348 cm^3
• Polarizability: 36.5597 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -3.58
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3