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

• ChemBase ID: 211960
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)OCC)OC)C2)C)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C
• InChI: InChI=1S/C24H28N2O3/c1-4-29-19-11-10-17(12-20(19)28-3)21-25-13-23(2)14-26(21)16-24(15-25,22(23)27)18-8-6-5-7-9-18/h5-12,21H,4,13-16H2,1-3H3/t21?,23-,24+
• InChIKey: FBFDRHFWUMSZKB-DIMPSALBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267870
• PubChem CID: 4839506

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7104144
• LogD (pH = 7.4): 4.0834126
• Log P: 4.091011
• Molar Refractivity: 112.7806 cm^3
• Polarizability: 44.30955 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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