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

• ChemBase ID: 281524
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C12(C(=O)NC(=O)N1)CN(C1CC1)CC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CCN(C2)C1CC1
• InChI: InChI=1S/C9H13N3O2/c13-7-9(11-8(14)10-7)3-4-12(5-9)6-1-2-6/h6H,1-5H2,(H2,10,11,13,14)
• InChIKey: NOTTYDAVSNDRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196335
• PubChem SID: 180667055
• PubChem CID: 45792656

CALCULATED PROPERTIES

• Acid pKa: 9.992777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9779236
• LogD (pH = 7.4): -2.376665
• Log P: -1.1706599
• Molar Refractivity: 48.8828 cm^3
• Polarizability: 19.131685 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.229

Product Information

• Purity: 95%