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

• ChemBase ID: 213333
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)OCC=C)C)c1ccccc1
• Canonical SMILES: C=CCOc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C
• InChI: InChI=1S/C24H26N2O2/c1-3-13-28-20-11-9-18(10-12-20)21-25-14-23(2)15-26(21)17-24(16-25,22(23)27)19-7-5-4-6-8-19/h3-12,21H,1,13-17H2,2H3/t21?,23-,24+
• InChIKey: RHYSMJFJDJUULR-DIMPSALBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269243
• PubChem CID: 4967062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.005542
• LogD (pH = 7.4): 4.606259
• Log P: 4.623124
• Molar Refractivity: 110.7315 cm^3
• Polarizability: 43.4114 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds