3-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 19368
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1ccccc1)CCNCC2
• InChI: InChI=1S/C14H17N3O2/c18-12-14(6-8-15-9-7-14)16-13(19)17(12)10-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,19)
• InChIKey: WJRLGNVYLYHGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-Benzyl-1,3,8-triaza-spiro[4.5]decane-2,4-dione

Database IDs

• MDL Number: MFCD08686915
• PubChem SID: 160982675
• PubChem CID: 10038185

CALCULATED PROPERTIES

• Acid pKa: 7.322083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.775065
• LogD (pH = 7.4): -1.8630408
• Log P: -1.6227821
• Molar Refractivity: 70.7516 cm^3
• Polarizability: 27.550777 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false