sodium 3,3-dimethyl-7-oxo-6-{1-[2-(propan-2-yloxy)phenyl]cyclobutaneamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 200776
• Molecular Formular: C22H27N2NaO5S
• Molecular Mass: 454.51495
• Monoisotopic Mass: 454.15383726
• SMILES: N12C(C(C1=O)NC(=O)C1(c3c(OC(C)C)cccc3)CCC1)SC(C2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CC(Oc1ccccc1C1(CCC1)C(=O)NC1C(=O)N2C1SC(C2C(=O)[O-])(C)C)C.[Na+]
• InChI: InChI=1S/C22H28N2O5S.Na/c1-12(2)29-14-9-6-5-8-13(14)22(10-7-11-22)20(28)23-15-17(25)24-16(19(26)27)21(3,4)30-18(15)24;/h5-6,8-9,12,15-16,18H,7,10-11H2,1-4H3,(H,23,28)(H,26,27);/q;+1/p-1
• InChIKey: GUJHVTWBRRDPFF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,3-dimethyl-7-oxo-6-{1-[2-(propan-2-yloxy)phenyl]cyclobutaneamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium 6-[1-(2-isopropoxyphenyl)cyclobutaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164256686
• PubChem CID: 42648585

CALCULATED PROPERTIES

• Acid pKa: 3.422936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7106065
• LogD (pH = 7.4): -0.6207788
• Log P: 2.776233
• Molar Refractivity: 122.8698 cm^3
• Polarizability: 44.22021 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds