8-tert-butyl-2-azaspiro[4.5]decane-1,3-dione

• ChemBase ID: 269185
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: N1C(=O)C2(CC1=O)CCC(C(C)(C)C)CC2
• Canonical SMILES: CC(C1CCC2(CC1)CC(=O)NC2=O)(C)C
• InChI: InChI=1S/C13H21NO2/c1-12(2,3)9-4-6-13(7-5-9)8-10(15)14-11(13)16/h9H,4-8H2,1-3H3,(H,14,15,16)
• InChIKey: TXQKTTIWPOKGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-tert-butyl-2-azaspiro[4.5]decane-1,3-dione
• IUPAC Traditional name: 8-tert-butyl-2-azaspiro[4.5]decane-1,3-dione
• Synonyms: 8-tert-butyl-2-azaspiro[4.5]decane-1,3-dione

Database IDs

• MDL Number: MFCD03237428
• PubChem SID: 164325095
• PubChem CID: 43155330

CALCULATED PROPERTIES

• Acid pKa: 10.42403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.294158
• LogD (pH = 7.4): 2.293757
• Log P: 2.294163
• Molar Refractivity: 61.531 cm^3
• Polarizability: 24.500227 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%