5,7-diethyl-2-(4-methylphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 192754
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2ccc(cc2)C)C1)CC)CC
• Canonical SMILES: CCC12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)C)CC
• InChI: InChI=1S/C19H26N2O/c1-4-18-10-20-12-19(5-2,17(18)22)13-21(11-18)16(20)15-8-6-14(3)7-9-15/h6-9,16H,4-5,10-13H2,1-3H3/t16?,18-,19?
• InChIKey: SHGASGUGAPXGOY-IBSIKBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethyl-2-(4-methylphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5r)-5,7-diethyl-2-(4-methylphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164248664
• PubChem CID: 709916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2452142
• LogD (pH = 7.4): 4.2627697
• Log P: 4.3183002
• Molar Refractivity: 89.2538 cm^3
• Polarizability: 35.14425 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds