8-benzyl-1,2,8-triazaspiro[4.5]decan-3-one

• ChemBase ID: 43715
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: N1NC2(CC1=O)CCN(Cc1ccccc1)CC2
• Canonical SMILES: O=C1NNC2(C1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C14H19N3O/c18-13-10-14(16-15-13)6-8-17(9-7-14)11-12-4-2-1-3-5-12/h1-5,16H,6-11H2,(H,15,18)
• InChIKey: GAWGGDNMPCOVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-1,2,8-triazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-benzyl-1,2,8-triazaspiro[4.5]decan-3-one
• Synonyms: 8-Benzyl-1,2,8-triazaspiro[4.5]decan-3-one

Database IDs

• MDL Number: MFCD08689731
• PubChem SID: 162048478
• PubChem CID: 18526158

CALCULATED PROPERTIES

• Acid pKa: 11.455614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6620345
• LogD (pH = 7.4): -1.0437486
• Log P: 0.51030177
• Molar Refractivity: 81.3711 cm^3
• Polarizability: 27.762707 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 °C; 187°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%