8-benzyl-1,3,8-triazaspiro[4.5]decan-4-one

• ChemBase ID: 797357
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: N1CNC(=O)C21CCN(CC2)Cc1ccccc1
• Canonical SMILES: O=C1NCNC21CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C14H19N3O/c18-13-14(16-11-15-13)6-8-17(9-7-14)10-12-4-2-1-3-5-12/h1-5,16H,6-11H2,(H,15,18)
• InChIKey: BCWSNKPUZNJPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC Traditional name: 8-benzyl-1,3,8-triazaspiro[4.5]decan-4-one
• Synonyms: 8-Benzyl-1,3,8-triazaspiro[4.5]decan-4-one

Database IDs

• CAS Number: 974-41-4

CALCULATED PROPERTIES

• Acid pKa: 12.143146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6196454
• LogD (pH = 7.4): -1.0541412
• Log P: 0.6198407
• Molar Refractivity: 70.4409 cm^3
• Polarizability: 27.863693 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%