(1s,5s)-3,7-dibutanoyl-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 190961
• 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)C(C)C)C(C)C
• Canonical SMILES: CCCC(=O)N1C[C@]2(CN(C[C@@](C1)(C2=O)C(C)C)C(=O)CCC)C(C)C
• InChI: InChI=1S/C21H36N2O3/c1-7-9-17(24)22-11-20(15(3)4)13-23(18(25)10-8-2)14-21(12-22,16(5)6)19(20)26/h15-16H,7-14H2,1-6H3/t20-,21+
• InChIKey: PPPVBSIBDRSFGK-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246871
• PubChem CID: 1071969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.244064
• LogD (pH = 7.4): 3.2440882
• Log P: 3.2440884
• Molar Refractivity: 102.9268 cm^3
• Polarizability: 40.44242 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds