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

• ChemBase ID: 863583
• Molecular Formular: C17H21FN2O5S
• Molecular Mass: 384.4224432
• Monoisotopic Mass: 384.115521
• SMILES: S(=O)(=O)(N1CCC2(C(CC(=O)N2C)C(=O)O)CC1)c1c(cc(cc1)F)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1ccc(cc1C)F)C
• InChI: InChI=1S/C17H21FN2O5S/c1-11-9-12(18)3-4-14(11)26(24,25)20-7-5-17(6-8-20)13(16(22)23)10-15(21)19(17)2/h3-4,9,13H,5-8,10H2,1-2H3,(H,22,23)
• InChIKey: KVWHVNZLYRENBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.424769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5980046
• LogD (pH = 7.4): -2.9306474
• Log P: 0.46587616
• Molar Refractivity: 91.86 cm^3
• Polarizability: 35.909195 Å^3
• Polar Surface Area: 94.99 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: 1.95
• LOG S: -3.67
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2