(5s,7s)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 212246
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)CN(C1)C3)C)c1ccccc1
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@]1(CN(C2)C3)c1ccccc1
• InChI: InChI=1S/C15H18N2O/c1-14-7-16-9-15(13(14)18,10-17(8-14)11-16)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/t14-,15+
• InChIKey: KLLZENCHIRYFEH-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5R,7S)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164268156
• PubChem CID: 608338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5824283
• LogD (pH = 7.4): 2.096561
• Log P: 2.1092951
• Molar Refractivity: 70.5649 cm^3
• Polarizability: 27.846067 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds