(5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 211790
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22N2O3/c1-3-18-9-19-7-17(2,16(18)21)8-20(10-18)15(19)12-4-5-13-14(6-12)23-11-22-13/h4-6,15H,3,7-11H2,1-2H3/t15?,17-,18+
• InChIKey: SGDUHGKKJBGGES-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5S,7R)-2-(2H-1,3-benzodioxol-5-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164267700
• PubChem CID: 4839134

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6830919
• LogD (pH = 7.4): 2.9781249
• Log P: 2.9835436
• Molar Refractivity: 85.3785 cm^3
• Polarizability: 33.984715 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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