ethyl 2-[(1s,5s)-5-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-1-yl]acetate

• ChemBase ID: 184588
• Molecular Formular: C17H28N2O5
• Molecular Mass: 340.41462
• Monoisotopic Mass: 340.19982201
• SMILES: [C@]12(C(=O)[C@@](CN(C1)C)(CN(C2)C)CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)C[C@]12CN(C)C[C@@](C2=O)(CN(C1)C)CC(=O)OCC
• InChI: InChI=1S/C17H28N2O5/c1-5-23-13(20)7-16-9-18(3)11-17(15(16)22,12-19(4)10-16)8-14(21)24-6-2/h5-12H2,1-4H3/t16-,17+
• InChIKey: VDCREDRRGMYFQC-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1s,5s)-5-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[(1R,5S)-5-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-1-yl]acetate

Database IDs

• PubChem SID: 164240498
• PubChem CID: 547039

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6155742
• LogD (pH = 7.4): -0.0026347912
• Log P: 0.29097307
• Molar Refractivity: 89.1976 cm^3
• Polarizability: 35.288784 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds