(1s,5s)-1,5-dimethyl-3,7-bis(2-phenylacetyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 191018
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)Cc3ccccc3)C1)(CN(C(=O)Cc1ccccc1)C2)C)C
• Canonical SMILES: O=C(N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-24-15-26(21(28)13-19-9-5-3-6-10-19)17-25(2,23(24)30)18-27(16-24)22(29)14-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3/t24-,25+
• InChIKey: LDRFMZTXTWFFLD-PLQXJYEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-1,5-dimethyl-3,7-bis(2-phenylacetyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-1,5-dimethyl-3,7-bis(2-phenylacetyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164246928
• PubChem CID: 1425061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1593828
• LogD (pH = 7.4): 3.1593835
• Log P: 3.1593835
• Molar Refractivity: 115.6156 cm^3
• Polarizability: 44.891514 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds