4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one

• ChemBase ID: 202022
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: C12(C(c3nc(sc3)N)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)c1csc(n1)N
• InChI: InChI=1S/C13H18N2O3S/c1-12(2)7-13(3-4-17-12)8(5-10(16)18-13)9-6-19-11(14)15-9/h6,8H,3-5,7H2,1-2H3,(H2,14,15)
• InChIKey: MKAYHQWRMWBALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one

Database IDs

• PubChem SID: 164257932
• PubChem CID: 581120

CALCULATED PROPERTIES

• Acid pKa: 16.711025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9060718
• LogD (pH = 7.4): 0.9517714
• Log P: 0.9523883
• Molar Refractivity: 71.204 cm^3
• Polarizability: 27.735014 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers Tautomers
• Classification: Rare Derivatives of Natural Compounds