5,7-diethyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 191604
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2cnccc2)C1)CC)CC
• Canonical SMILES: CCC12CN3C[C@@](C2=O)(CN(C1)C3c1cccnc1)CC
• InChI: InChI=1S/C17H23N3O/c1-3-16-9-19-11-17(4-2,15(16)21)12-20(10-16)14(19)13-6-5-7-18-8-13/h5-8,14H,3-4,9-12H2,1-2H3/t14?,16-,17?
• InChIKey: BQHJPIXMSPWLEJ-WEOYVZAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5r)-5,7-diethyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164247514
• PubChem CID: 709452

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0391736
• LogD (pH = 7.4): 2.5735784
• Log P: 2.5872064
• Molar Refractivity: 82.0557 cm^3
• Polarizability: 32.463654 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds