1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 308959
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: C12(C(=O)NCCN1C)CCNCC2
• Canonical SMILES: CN1CCNC(=O)C21CCNCC2
• InChI: InChI=1S/C9H17N3O/c1-12-7-6-11-8(13)9(12)2-4-10-5-3-9/h10H,2-7H2,1H3,(H,11,13)
• InChIKey: FNMHSKGSFHEPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

Database IDs

• MDL Number: MFCD18447643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9112725
• LogD (pH = 7.4): -3.7497091
• Log P: -1.2147334
• Molar Refractivity: 51.0188 cm^3
• Polarizability: 20.113432 Å^3
• Polar Surface Area: 44.37 Å^2