5,7-diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 122885
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: C12(C(=O)C3(CN(C1)CN(C3)C2)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1C2(CN3CC1(CN(C2)C3)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20N2O/c23-18-19(16-7-3-1-4-8-16)11-21-13-20(18,14-22(12-19)15-21)17-9-5-2-6-10-17/h1-10H,11-15H2
• InChIKey: XBSYMZDMKDGCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217238
• PubChem CID: 519632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5516624
• LogD (pH = 7.4): 3.2222216
• Log P: 3.2430992
• Molar Refractivity: 90.6599 cm^3
• Polarizability: 35.62119 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true