3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 115655
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)C
• Canonical SMILES: CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C8H13N3O2/c1-11-6(12)8(10-7(11)13)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,13)
• InChIKey: NLITZISVKPYCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD11519395
• PubChem SID: 162100916
• PubChem CID: 18931314

CALCULATED PROPERTIES

• Acid pKa: 11.610186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.573968
• LogD (pH = 7.4): -3.876551
• Log P: -1.529502
• Molar Refractivity: 46.139 cm^3
• Polarizability: 18.015432 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.789

Product Information

• Purity: 95+%
• Salt Data: HCl