(5s,7s)-2-(4-methoxyphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 211004
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)OC)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O2/c1-21-12-23-14-22(20(21)25,17-6-4-3-5-7-17)15-24(13-21)19(23)16-8-10-18(26-2)11-9-16/h3-11,19H,12-15H2,1-2H3/t19?,21-,22+
• InChIKey: KOMBBZGVEZRLPE-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266914
• PubChem CID: 4837329

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2698529
• LogD (pH = 7.4): 3.8747854
• Log P: 3.891874
• Molar Refractivity: 101.5688 cm^3
• Polarizability: 39.95896 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds