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

• ChemBase ID: 191078
• Molecular Formular: C21H36N2O3
• Molecular Mass: 364.52214
• Monoisotopic Mass: 364.27259302
• SMILES: [C@@]12(C(=O)[C@](CN(C1)C(=O)CCC)(CN(C2)C(=O)CCC)CCC)CCC
• Canonical SMILES: CCC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)CCC)CCC)C(=O)CCC
• InChI: InChI=1S/C21H36N2O3/c1-5-9-17(24)22-13-20(11-7-3)15-23(18(25)10-6-2)16-21(14-22,12-8-4)19(20)26/h5-16H2,1-4H3/t20-,21+
• InChIKey: VONBEHQKVXUETM-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246988
• PubChem CID: 647247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.559163
• LogD (pH = 7.4): 3.5591874
• Log P: 3.5591877
• Molar Refractivity: 103.0316 cm^3
• Polarizability: 40.44242 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