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

• ChemBase ID: 633067
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(N1CCC2(C(CC(=O)N2C)C(=O)O)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C18H24N2O5S/c1-12-4-5-15(13(2)10-12)26(24,25)20-8-6-18(7-9-20)14(17(22)23)11-16(21)19(18)3/h4-5,10,14H,6-9,11H2,1-3H3,(H,22,23)
• InChIKey: PZGBUNRAIVAVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5714185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.08633
• LogD (pH = 7.4): -2.5162082
• Log P: 0.8365956
• Molar Refractivity: 96.6848 cm^3
• Polarizability: 37.898148 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: 2.09
• LOG S: -3.76
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2