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

• ChemBase ID: 197566
• Molecular Formular: C22H32N2O
• Molecular Mass: 340.50228
• Monoisotopic Mass: 340.25146365
• SMILES: [C@@]12(C(=O)[C@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)CC)C(C)C)C(C)C
• Canonical SMILES: CCc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C(C)C
• InChI: InChI=1S/C22H32N2O/c1-6-17-7-9-18(10-8-17)19-23-11-21(15(2)3)12-24(19)14-22(13-23,16(4)5)20(21)25/h7-10,15-16,19H,6,11-14H2,1-5H3/t19?,21-,22+
• InChIKey: VXDHDVVDIRPQFF-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253476
• PubChem CID: 907551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9358716
• LogD (pH = 7.4): 5.221514
• Log P: 5.336907
• Molar Refractivity: 102.952 cm^3
• Polarizability: 40.679974 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds