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

• ChemBase ID: 191173
• Molecular Formular: C29H36N2O3
• Molecular Mass: 460.60774
• Monoisotopic Mass: 460.27259302
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)Cc3ccccc3)C1)(CN(C(=O)Cc1ccccc1)C2)CCC)CCC
• Canonical SMILES: CCC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)Cc1ccccc1)CCC)C(=O)Cc1ccccc1
• InChI: InChI=1S/C29H36N2O3/c1-3-15-28-19-30(25(32)17-23-11-7-5-8-12-23)21-29(16-4-2,27(28)34)22-31(20-28)26(33)18-24-13-9-6-10-14-24/h5-14H,3-4,15-22H2,1-2H3/t28-,29+
• InChIKey: ROBZLLPJPOAIEU-ISILISOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247083
• PubChem CID: 1002039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9376574
• LogD (pH = 7.4): 4.9376583
• Log P: 4.9376583
• Molar Refractivity: 134.0196 cm^3
• Polarizability: 52.262794 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds