2-(diphenylmethyl)-2-azaspiro[3.3]heptan-5-one

• ChemBase ID: 61790
• Molecular Formular: C19H19NO
• Molecular Mass: 277.36026
• Monoisotopic Mass: 277.14666423
• SMILES: C1N(CC21C(=O)CC2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CCC21CN(C2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H19NO/c21-17-11-12-19(17)13-20(14-19)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,18H,11-14H2
• InChIKey: OOOVSAUNKBGABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylmethyl)-2-azaspiro[3.3]heptan-5-one
• IUPAC Traditional name: 2-(diphenylmethyl)-2-azaspiro[3.3]heptan-5-one
• Synonyms: 2-Benzhydryl-2-azaspiro[3.3]heptan-5-one

Database IDs

• CAS Number: 1263296-80-5
• MDL Number: MFCD18782898
• PubChem SID: 162027529
• PubChem CID: 54759124

CALCULATED PROPERTIES

• Acid pKa: 18.148287
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7396523
• LogD (pH = 7.4): 3.4298568
• Log P: 3.8725522
• Molar Refractivity: 84.0312 cm^3
• Polarizability: 32.991497 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%