6-methyl-2,7-diazatricyclo[6.4.0.0^{2,6}]dodecan-3-one

• ChemBase ID: 17469
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: C12(N(C3C(N1)CCCC3)C(=O)CC2)C
• Canonical SMILES: O=C1CCC2(N1C1CCCCC1N2)C
• InChI: InChI=1S/C11H18N2O/c1-11-7-6-10(14)13(11)9-5-3-2-4-8(9)12-11/h8-9,12H,2-7H2,1H3
• InChIKey: QVZRIYOVGFHMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,7-diazatricyclo[6.4.0.0^{2,6}]dodecan-3-one
• IUPAC Traditional name: 6-methyl-2,7-diazatricyclo[6.4.0.0^{2,6}]dodecan-3-one
• Synonyms: 3a-Methyl-decahydro-benzo[d]pyrrolo[1,2-a]-imidazol-1-one

Database IDs

• MDL Number: MFCD06589868
• PubChem SID: 160980776
• PubChem CID: 3162233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9227296
• LogD (pH = 7.4): -0.24331695
• Log P: 0.86784667
• Molar Refractivity: 53.8632 cm^3
• Polarizability: 21.538864 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false