(1r,5R,7S)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 119121
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)CN(C1)C3)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3
• InChI: InChI=1S/C10H16N2O/c1-9-3-11-5-10(2,8(9)13)6-12(4-9)7-11/h3-7H2,1-2H3/t9-,10+
• InChIKey: XGTRHKDYLMRKHW-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,5R,7S)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one; (5s,7s)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• Synonyms: (1r,5R,7S)-5,7-dimethyl-1,3-diazaadamantan-6-one

Database IDs

• PubChem SID: 162107320
• PubChem CID: 586797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.06157913
• LogD (pH = 7.4): 0.93779886
• Log P: 0.9754912
• Molar Refractivity: 50.4699 cm^3
• Polarizability: 20.086933 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds