3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase ID: 189932
• Molecular Formular: C13H16N2O4S
• Molecular Mass: 296.34214
• Monoisotopic Mass: 296.083078
• SMILES: C12(C(=O)OC(c3nc(sc3)N)(C1)C)C(=O)OC(C2)(C)C
• Canonical SMILES: O=C1OC(CC21CC(OC2=O)(C)C)(C)c1csc(n1)N
• InChI: InChI=1S/C13H16N2O4S/c1-11(2)5-13(8(16)18-11)6-12(3,19-9(13)17)7-4-20-10(14)15-7/h4H,5-6H2,1-3H3,(H2,14,15)
• InChIKey: YCLVBOXFEBJBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

Database IDs

• PubChem SID: 164245842
• PubChem CID: 2902114

CALCULATED PROPERTIES

• Acid pKa: 16.594366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7619466
• LogD (pH = 7.4): 1.7743803
• Log P: 1.7745414
• Molar Refractivity: 71.1264 cm^3
• Polarizability: 27.873869 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds