1-azatricyclo[3.3.1.13,7]decan-4-one

• ChemBase ID: 277711
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C12C(=O)C3CN(C1)CC(C2)C3
• Canonical SMILES: O=C1C2CC3CC1CN(C2)C3
• InChI: InChI=1S/C9H13NO/c11-9-7-1-6-2-8(9)5-10(3-6)4-7/h6-8H,1-5H2
• InChIKey: XGZKYPXTXBKQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[3.3.1.1^3,^7]decan-4-one
• IUPAC Traditional name: 1-azatricyclo[3.3.1.1^3,^7]decan-4-one
• Synonyms: 1-Azatricyclo[3.3.1.1(3,7)]decan-4-one; 1-azatricyclo[3.3.1.1^{3,7}]decan-4-one

Database IDs

• CAS Number: 42949-24-6
• MDL Number: MFCD12545907
• PubChem SID: 164333621
• PubChem CID: 142642

CALCULATED PROPERTIES

• Acid pKa: 18.231668
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0636797
• LogD (pH = 7.4): -0.29434106
• Log P: 0.6868194
• Molar Refractivity: 42.5503 cm^3
• Polarizability: 16.718594 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%; 95+%