sodium (2S,5R,6R)-6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate

• ChemBase ID: 312929
• Molecular Formular: C21H23N2NaO6S
• Molecular Mass: 454.47189
• Monoisotopic Mass: 454.11745175
• SMILES: c12c(ccc(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)O[Na])(C)C)OCC)cccc2.O
• Canonical SMILES: CCOc1ccc2c(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)O[Na])(C)C)cccc2.O
• InChI: InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1
• InChIKey: OCXSDHJRMYFTMA-KMFBOIRUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,5R,6R)-6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate
• IUPAC Traditional name: nafcillin sodium hydrate
• Synonyms: Nafcillin Sodium

Database IDs

• CAS Number: 7177-50-6

CALCULATED PROPERTIES

• Acid pKa: 13.891594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2184
• LogD (pH = 7.4): 2.2183998
• Log P: 2.2184
• Molar Refractivity: 107.2108 cm^3
• Polarizability: 45.012505 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base