3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one

• ChemBase ID: 118631
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: C1(=O)NC2(N=C1c1ccccc1)CCNCC2
• Canonical SMILES: O=C1NC2(N=C1c1ccccc1)CCNCC2
• InChI: InChI=1S/C13H15N3O/c17-12-11(10-4-2-1-3-5-10)15-13(16-12)6-8-14-9-7-13/h1-5,14H,6-9H2,(H,16,17)
• InChIKey: FOGBSBXOAACIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
• IUPAC Traditional name: 3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
• Synonyms: 3-Phenyl-1,4,8-triaza-spiro[4.5]dec-3-en-2-one

Database IDs

• MDL Number: MFCD06751102
• PubChem SID: 162098507
• PubChem CID: 7470558

CALCULATED PROPERTIES

• Acid pKa: 10.810499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6657398
• LogD (pH = 7.4): -0.7757182
• Log P: 1.2323803
• Molar Refractivity: 64.4636 cm^3
• Polarizability: 25.205046 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%