(1s,5s)-3-N,7-N-dibutyl-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxamide

• ChemBase ID: 186033
• Molecular Formular: C19H34N4O3
• Molecular Mass: 366.49826
• Monoisotopic Mass: 366.26309097
• SMILES: [C@]12(C(=O)[C@](CN(C(=O)NCCCC)C2)(CN(C(=O)NCCCC)C1)C)C
• Canonical SMILES: CCCCNC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)NCCCC
• InChI: InChI=1S/C19H34N4O3/c1-5-7-9-20-16(25)22-11-18(3)13-23(17(26)21-10-8-6-2)14-19(4,12-22)15(18)24/h5-14H2,1-4H3,(H,20,25)(H,21,26)/t18-,19+
• InChIKey: PEFBDVDSFQVXCS-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3-N,7-N-dibutyl-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxamide
• IUPAC Traditional name: (1R,5S)-3-N,7-N-dibutyl-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxamide

Database IDs

• PubChem SID: 164241943
• PubChem CID: 1747924

CALCULATED PROPERTIES

• Acid pKa: 15.005161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9187597
• LogD (pH = 7.4): 1.9187629
• Log P: 1.918763
• Molar Refractivity: 101.0658 cm^3
• Polarizability: 39.05866 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds