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

• ChemBase ID: 190701
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: [C@@]12(C(=O)[C@](CN(C1)C(=O)CCC)(CN(C2)C(=O)CCC)C)C
• Canonical SMILES: CCCC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)CCC
• InChI: InChI=1S/C17H28N2O3/c1-5-7-13(20)18-9-16(3)11-19(14(21)8-6-2)12-17(4,10-18)15(16)22/h5-12H2,1-4H3/t16-,17+
• InChIKey: KSALKIAWKCTJNV-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246611
• PubChem CID: 832216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7808884
• LogD (pH = 7.4): 1.7809126
• Log P: 1.780913
• Molar Refractivity: 84.6276 cm^3
• Polarizability: 33.09044 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds