8-(5-fluoro-2-methylbenzenesulfonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 593379
• Molecular Formular: C16H19FN2O5S
• Molecular Mass: 370.3958632
• Monoisotopic Mass: 370.09987094
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)S(=O)(=O)c1cc(F)ccc1C)C(=O)O
• InChI: InChI=1S/C16H19FN2O5S/c1-10-2-3-11(17)8-13(10)25(23,24)19-6-4-16(5-7-19)12(15(21)22)9-14(20)18-16/h2-3,8,12H,4-7,9H2,1H3,(H,18,20)(H,21,22)
• InChIKey: RCHWPDWFMNXXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-fluoro-2-methylbenzenesulfonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(5-fluoro-2-methylbenzenesulfonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(5-fluoro-2-methylphenyl)sulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.311946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9293184
• LogD (pH = 7.4): -3.1813455
• Log P: 0.24220009
• Molar Refractivity: 86.9633 cm^3
• Polarizability: 34.091385 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.75
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2