3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium hydride

• ChemBase ID: 312769
• Molecular Formular: C20H23N5NaO6S
• Molecular Mass: 484.48129
• Monoisotopic Mass: 484.12667376
• SMILES: N12C(C(SC1C(C2=O)NC(=O)[C@@H](c1ccccc1)NC(=O)N1C(=O)NCC1)(C)C)C(=O)O.[Na]
• Canonical SMILES: O=C([C@@H](c1ccccc1)NC(=O)N1CCNC1=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C.[Na]
• InChI: InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/t11-,12?,13?,16?;/m1./s1
• InChIKey: FUHFQQPUHNRIQM-KAPAFUSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium hydride
• IUPAC Traditional name: 3,3-dimethyl-7-oxo-6-[(2R)-2-(2-oxoimidazolidine-1-carbonylamino)-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium hydride
• Synonyms: Azlocillin sodium salt

Database IDs

• CAS Number: 37091-65-9

CALCULATED PROPERTIES

• Acid pKa: 3.4850655
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3311994
• LogD (pH = 7.4): -3.7049859
• Log P: -0.32517126
• Molar Refractivity: 111.711 cm^3
• Polarizability: 43.685253 Å^3
• Polar Surface Area: 148.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium Salt