3,7,15-triazadispiro[5.1.58.26]pentadecan-14-one

• ChemBase ID: 260383
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: N1C2(NC3(C1=O)CCCCC3)CCNCC2
• Canonical SMILES: O=C1NC2(NC31CCCCC3)CCNCC2
• InChI: InChI=1S/C12H21N3O/c16-10-11(4-2-1-3-5-11)15-12(14-10)6-8-13-9-7-12/h13,15H,1-9H2,(H,14,16)
• InChIKey: ZJDWKBGBDOVQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,15-triazadispiro[5.1.5^8.2^6]pentadecan-14-one
• IUPAC Traditional name: 3,7,15-triazadispiro[5.1.5^8.2^6]pentadecan-14-one
• Synonyms: 3,7,15-triazadispiro[5.1.5^{8}.2^{6}]pentadecan-14-one

Database IDs

• MDL Number: MFCD12197190
• PubChem SID: 164316293
• PubChem CID: 45791564

CALCULATED PROPERTIES

• Acid pKa: 11.702751
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1074681
• LogD (pH = 7.4): -1.2902145
• Log P: 1.008443
• Molar Refractivity: 61.0861 cm^3
• Polarizability: 24.907011 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 0.249

Product Information

• Purity: 95%