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

• ChemBase ID: 832507
• Molecular Formular: C16H18N2O7S
• Molecular Mass: 382.38832
• Monoisotopic Mass: 382.08347193
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)S(=O)(=O)c1ccccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C16H18N2O7S/c19-13-9-11(15(22)23)16(17-13)5-7-18(8-6-16)26(24,25)12-4-2-1-3-10(12)14(20)21/h1-4,11H,5-9H2,(H,17,19)(H,20,21)(H,22,23)
• InChIKey: WIMXVBFWINFVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1304219
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.905135
• LogD (pH = 7.4): -7.661437
• Log P: -0.7563403
• Molar Refractivity: 88.9619 cm^3
• Polarizability: 35.0208 Å^3
• Polar Surface Area: 141.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.2
• LOG S: -3.13
• Polar Surface Area: 141.08 Å^2
• Rotatable Bonds: 3