3-benzyl-1,3-diazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 258657
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: N1(C(=O)NC2(C1=O)CCCCC2)Cc1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1ccccc1)CCCCC2
• InChI: InChI=1S/C15H18N2O2/c18-13-15(9-5-2-6-10-15)16-14(19)17(13)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,19)
• InChIKey: KJEAJVJVRGZIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1,3-diazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-1,3-diazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-1,3-diazaspiro[4.5]decane-2,4-dione

Database IDs

• MDL Number: MFCD01731561
• PubChem SID: 164314567
• PubChem CID: 4810077

CALCULATED PROPERTIES

• Acid pKa: 11.698089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.525346
• LogD (pH = 7.4): 2.5253248
• Log P: 2.5253463
• Molar Refractivity: 71.6094 cm^3
• Polarizability: 27.86084 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.694

Product Information

• Purity: 95%