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

• ChemBase ID: 531408
• Molecular Formular: C17H20N2O6S
• Molecular Mass: 380.4155
• Monoisotopic Mass: 380.10420737
• SMILES: S(=O)(=O)(N1CCC2(C(C(=O)O)CC(=O)N2)CC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)S(=O)(=O)c1ccc(cc1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H20N2O6S/c1-11(20)12-2-4-13(5-3-12)26(24,25)19-8-6-17(7-9-19)14(16(22)23)10-15(21)18-17/h2-5,14H,6-10H2,1H3,(H,18,21)(H,22,23)
• InChIKey: ZCNUMQCFWXSLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3757513
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.967024
• LogD (pH = 7.4): -4.2651954
• Log P: -0.85627574
• Molar Refractivity: 92.1085 cm^3
• Polarizability: 36.329052 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.02
• LOG S: -4.35
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 3