2-amino-8-(pyridin-3-yl)-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one

• ChemBase ID: 14328
• Molecular Formular: C11H11N3O3S
• Molecular Mass: 265.28834
• Monoisotopic Mass: 265.05211223
• SMILES: C12(COC(OC1)c1cccnc1)SC(=NC2=O)N
• Canonical SMILES: NC1=NC(=O)C2(S1)COC(OC2)c1cccnc1
• InChI: InChI=1S/C11H11N3O3S/c12-10-14-9(15)11(18-10)5-16-8(17-6-11)7-2-1-3-13-4-7/h1-4,8H,5-6H2,(H2,12,14,15)
• InChIKey: UWWGZGFIVKNSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-(pyridin-3-yl)-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one
• IUPAC Traditional name: 2-amino-8-(pyridin-3-yl)-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one
• Synonyms: 2-Amino-8-pyridin-3-yl-7,9-dioxa-1-thia-3-aza-spiro[4.5]dec-2-en-4-one

Database IDs

• MDL Number: MFCD00848685
• PubChem SID: 160977635
• PubChem CID: 768851

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15876839
• LogD (pH = 7.4): 0.19459635
• Log P: 0.19507763
• Molar Refractivity: 64.5401 cm^3
• Polarizability: 25.507048 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false