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

• ChemBase ID: 190861
• Molecular Formular: C19H32N2O3
• Molecular Mass: 336.46898
• Monoisotopic Mass: 336.24129289
• SMILES: [C@@]12(C(=O)[C@](CN(C1)C(=O)CCC)(CN(C2)C(=O)CCC)CC)CC
• Canonical SMILES: CC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)CCC)CC)C(=O)CCC
• InChI: InChI=1S/C19H32N2O3/c1-5-9-15(22)20-11-18(7-3)13-21(16(23)10-6-2)14-19(8-4,12-20)17(18)24/h5-14H2,1-4H3/t18-,19+
• InChIKey: VWAQGFRHGXDZCP-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246771
• PubChem CID: 802591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6700258
• LogD (pH = 7.4): 2.67005
• Log P: 2.6700504
• Molar Refractivity: 93.8296 cm^3
• Polarizability: 36.764854 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