8-benzyl-2,8-diazaspiro[4.5]decane-1,3-dione

• ChemBase ID: 40541
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: N1C(=O)C2(CC1=O)CCN(Cc1ccccc1)CC2
• Canonical SMILES: O=C1NC(=O)CC21CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C15H18N2O2/c18-13-10-15(14(19)16-13)6-8-17(9-7-15)11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,18,19)
• InChIKey: ZGADWVQZLQNWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-2,8-diazaspiro[4.5]decane-1,3-dione
• IUPAC Traditional name: 8-benzyl-2,8-diazaspiro[4.5]decane-1,3-dione
• Synonyms: 8-Benzyl-2,8-diazaspiro[4.5]decane-1,3-dione

Database IDs

• CAS Number: 1463-48-5
• MDL Number: MFCD11043250
• PubChem SID: 162045304
• PubChem CID: 22110939

CALCULATED PROPERTIES

• Acid pKa: 10.486714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.134918
• LogD (pH = 7.4): -0.54979724
• Log P: 0.8606595
• Molar Refractivity: 72.4944 cm^3
• Polarizability: 28.248741 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 °C; 189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%