(5s,7s)-2-(4-ethylphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 197241
• Molecular Formular: C22H32N2O
• Molecular Mass: 340.50228
• Monoisotopic Mass: 340.25146365
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1ccc(cc1)CC)C2)CCC)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)CC)CCC
• InChI: InChI=1S/C22H32N2O/c1-4-11-21-13-23-15-22(12-5-2,20(21)25)16-24(14-21)19(23)18-9-7-17(6-3)8-10-18/h7-10,19H,4-6,11-16H2,1-3H3/t19?,21-,22+
• InChIKey: XGLHAOCHQPKXTP-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-ethylphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1s,5S,7R)-2-(4-ethylphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164253151
• PubChem CID: 907478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.557153
• LogD (pH = 7.4): 5.59358
• Log P: 5.652006
• Molar Refractivity: 103.0568 cm^3
• Polarizability: 40.679974 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds