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

• ChemBase ID: 758029
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)S(=O)(=O)c1cc(C)ccc1C)C(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-11-3-4-12(2)14(9-11)25(23,24)19-7-5-17(6-8-19)13(16(21)22)10-15(20)18-17/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: FBZWVPMHEMOVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4817376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3963095
• LogD (pH = 7.4): -2.767841
• Log P: 0.61291957
• Molar Refractivity: 91.7881 cm^3
• Polarizability: 36.069416 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: 1.04
• LOG S: -2.76
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2