3-(3-aminopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 254370
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: N1(C(=O)NC2(C1=O)CCCCC2)CCCN
• Canonical SMILES: NCCCN1C(=O)NC2(C1=O)CCCCC2
• InChI: InChI=1S/C11H19N3O2/c12-7-4-8-14-9(15)11(13-10(14)16)5-2-1-3-6-11/h1-8,12H2,(H,13,16)
• InChIKey: OXYGSILBZGKBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(3-aminopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(3-aminopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione

Database IDs

• MDL Number: MFCD09802156
• PubChem SID: 164310280
• PubChem CID: 18071372

CALCULATED PROPERTIES

• Acid pKa: 11.827238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9446363
• LogD (pH = 7.4): -2.219891
• Log P: 0.06384921
• Molar Refractivity: 59.812 cm^3
• Polarizability: 23.504938 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%