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

• ChemBase ID: 201564
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(cc1)OCC=C)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)OCC=C)C
• InChI: InChI=1S/C22H30N2O2/c1-4-6-11-22-15-23-13-21(3,20(22)25)14-24(16-22)19(23)17-7-9-18(10-8-17)26-12-5-2/h5,7-10,19H,2,4,6,11-16H2,1,3H3/t19?,21-,22+
• InChIKey: BSYBCENTSCZCEU-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257474
• PubChem CID: 1760394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.280129
• LogD (pH = 7.4): 4.809619
• Log P: 4.823026
• Molar Refractivity: 104.4395 cm^3
• Polarizability: 41.174046 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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