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

• ChemBase ID: 220010
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: C1(=O)[C@]2(CNC[C@@]1(CNC2)CCCC)C
• Canonical SMILES: CCCC[C@]12CNC[C@@](C2=O)(CNC1)C
• InChI: InChI=1S/C12H22N2O/c1-3-4-5-12-8-13-6-11(2,10(12)15)7-14-9-12/h13-14H,3-9H2,1-2H3/t11-,12+
• InChIKey: KLRNBGWBFNKQRE-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1s,5s)-1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164275920
• PubChem CID: 2214726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9250848
• LogD (pH = 7.4): -0.8740656
• Log P: 1.6045253
• Molar Refractivity: 60.843 cm^3
• Polarizability: 24.50146 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds