(1s,5s)-1,5-diethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 190700
• Molecular Formular: C21H36N2O3
• Molecular Mass: 364.52214
• Monoisotopic Mass: 364.27259302
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)CC(C)C)C1)(CN(C(=O)CC(C)C)C2)CC)CC
• Canonical SMILES: CC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)CC(C)C)CC)C(=O)CC(C)C
• InChI: InChI=1S/C21H36N2O3/c1-7-20-11-22(17(24)9-15(3)4)13-21(8-2,19(20)26)14-23(12-20)18(25)10-16(5)6/h15-16H,7-14H2,1-6H3/t20-,21+
• InChIKey: HQLMJAOLDZQDKW-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246610
• PubChem CID: 1159002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2440512
• LogD (pH = 7.4): 3.244088
• 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