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

• ChemBase ID: 201211
• 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)C(C)C)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H32N2O/c1-5-6-11-22-14-23-12-21(4,20(22)25)13-24(15-22)19(23)18-9-7-17(8-10-18)16(2)3/h7-10,16,19H,5-6,11-15H2,1-4H3/t19?,21-,22+
• InChIKey: DNJISSMEIAJQGX-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-butyl-7-methyl-2-[4-(propan-2-yl)phenyl]-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5s,7s)-5-butyl-2-(4-isopropylphenyl)-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164257121
• PubChem CID: 1759317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.672995
• LogD (pH = 7.4): 5.464722
• Log P: 5.494457
• Molar Refractivity: 103.0044 cm^3
• Polarizability: 40.679115 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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