4-phenyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 796366
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C1NC(=O)C(C21CCNCC2)c1ccccc1
• Canonical SMILES: O=C1NCC2(C1c1ccccc1)CCNCC2
• InChI: InChI=1S/C14H18N2O/c17-13-12(11-4-2-1-3-5-11)14(10-16-13)6-8-15-9-7-14/h1-5,12,15H,6-10H2,(H,16,17)
• InChIKey: TWGUXHOVQQNFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 4-phenyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 4-Phenyl-2,8-diazaspiro[4.5]decan-3-one

Database IDs

• CAS Number: 79139-66-5

CALCULATED PROPERTIES

• Acid pKa: 14.644947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.519646
• LogD (pH = 7.4): -1.8300459
• Log P: 0.7002104
• Molar Refractivity: 67.0273 cm^3
• Polarizability: 26.338734 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%