3-(propan-2-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 284368
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: N1(C(=O)NC2(C1=O)CCNC2)C(C)C
• Canonical SMILES: CC(N1C(=O)NC2(C1=O)CNCC2)C
• InChI: InChI=1S/C9H15N3O2/c1-6(2)12-7(13)9(11-8(12)14)3-4-10-5-9/h6,10H,3-5H2,1-2H3,(H,11,14)
• InChIKey: JBVRTLYCOCUHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 3-isopropyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• Synonyms: 3-(propan-2-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

Database IDs

• MDL Number: MFCD22566103
• PubChem SID: 180669899
• PubChem CID: 71873198

CALCULATED PROPERTIES

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.5261545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8613272
• LogD (pH = 7.4): -3.1759067
• Log P: -0.9127657
• Molar Refractivity: 50.441 cm^3
• Polarizability: 19.84267 Å^3

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -0.587

Product Information

• Purity: 95%