3-(3-aminopropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 251433
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)CCCN
• Canonical SMILES: NCCCN1C(=O)NC2(C1=O)CCCC2
• InChI: InChI=1S/C10H17N3O2/c11-6-3-7-13-8(14)10(12-9(13)15)4-1-2-5-10/h1-7,11H2,(H,12,15)
• InChIKey: MMXVHUNQNUFIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 3-(3-aminopropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
• Synonyms: 3-(3-aminopropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione

Database IDs

• MDL Number: MFCD09880453
• PubChem SID: 164307343
• PubChem CID: 25323207

CALCULATED PROPERTIES

• Acid pKa: 11.764068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3892038
• LogD (pH = 7.4): -2.6644464
• Log P: -0.38071945
• Molar Refractivity: 55.211 cm^3
• Polarizability: 21.672688 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.462

Product Information

• Purity: 95%