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

• ChemBase ID: 448890
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: S(=O)(=O)(N1CCC2(C(C(=O)O)CC(=O)N2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)S(=O)(=O)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C16H20N2O5S/c1-11-4-2-3-5-13(11)24(22,23)18-8-6-16(7-9-18)12(15(20)21)10-14(19)17-16/h2-5,12H,6-10H2,1H3,(H,17,19)(H,20,21)
• InChIKey: VGKDCIVQTJCSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4679503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9229709
• LogD (pH = 7.4): -3.285215
• Log P: 0.09949815
• Molar Refractivity: 86.7469 cm^3
• Polarizability: 34.315838 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: 0.58
• LOG S: -2.27
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2