7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 253687
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: C12(C(=O)NC(=O)N1)CN(CC2)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C2(N1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H15N3O2/c17-11-13(15-12(18)14-11)6-7-16(9-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17,18)
• InChIKey: RZHBDUGHJGKVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• Synonyms: 7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

Database IDs

• MDL Number: MFCD13196848
• PubChem SID: 164309597
• PubChem CID: 22359914

CALCULATED PROPERTIES

• Acid pKa: 9.99022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7138495
• LogD (pH = 7.4): -1.1080201
• Log P: 0.0955115
• Molar Refractivity: 66.2842 cm^3
• Polarizability: 25.713514 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.177

Product Information

• Purity: 95%