sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 313094
• Molecular Formular: C17H16N3NaO6S2
• Molecular Mass: 445.44521
• Monoisotopic Mass: 445.03782153
• SMILES: N12[C@@H]([C@@H](C2=O)NC(=O)CSc2ccncc2)SCC(=C1C(=O)[O-])COC(=O)C.[Na+]
• Canonical SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)CSc1ccncc1.[Na+]
• InChI: InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1
• InChIKey: VGEOUKPOQQEQSX-OALZAMAHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: sodium cephapirin(1-)
• Synonyms: Cefapirin Sodium; cephapirin sodium

Database IDs

• CAS Number: 24356-60-3

CALCULATED PROPERTIES

• Acid pKa: 3.540687
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5915926
• LogD (pH = 7.4): -4.131089
• Log P: -2.0011034
• Molar Refractivity: 113.2678 cm^3
• Polarizability: 39.709137 Å^3
• Polar Surface Area: 128.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: sodium