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

• ChemBase ID: 186779
• Molecular Formular: C19H28N2O7
• Molecular Mass: 396.43482
• Monoisotopic Mass: 396.18965125
• SMILES: [C@]12(C(=O)[C@](CN(C(=O)CC(=O)OCC)C2)(CN(C(=O)CC(=O)OCC)C1)C)C
• Canonical SMILES: CCOC(=O)CC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)CC(=O)OCC
• InChI: InChI=1S/C19H28N2O7/c1-5-27-15(24)7-13(22)20-9-18(3)11-21(12-19(4,10-20)17(18)26)14(23)8-16(25)28-6-2/h5-12H2,1-4H3/t18-,19+
• InChIKey: PXMXWNLGZXIUAR-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242689
• PubChem CID: 650846

CALCULATED PROPERTIES

• Acid pKa: 13.3198595
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.51389813
• LogD (pH = 7.4): 0.51389766
• Log P: 0.28056484
• Molar Refractivity: 97.8954 cm^3
• Polarizability: 38.459282 Å^3
• Polar Surface Area: 110.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds