sodium (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 184083
• Molecular Formular: C8H10NNaO5S
• Molecular Mass: 255.22347
• Monoisotopic Mass: 255.01773771
• SMILES: S1(=O)(=O)C([C@@H](N2[C@H]1CC2=O)C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.[Na+]
• InChI: InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6+;/m1./s1
• InChIKey: NKZMPZCWBSWAOX-IBTYICNHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• Synonyms: Sulbactam sodium (Unasyn)

Database IDs

• CAS Number: 69388-84-7
• PubChem SID: 164239993
• PubChem CID: 23663973

CALCULATED PROPERTIES

• Acid pKa: 3.0900245
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.271277
• LogD (pH = 7.4): -4.3542833
• Log P: -0.8914056
• Molar Refractivity: 59.0516 cm^3
• Polarizability: 20.060627 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Na+; Sodium
• Classification: Derivatives & analogs of Natural Compounds