methyl 5-bromo-6-oxo-1-[(3S)-2-oxoazepan-3-yl]-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 193148
• Molecular Formular: C13H15BrN2O4
• Molecular Mass: 343.1732
• Monoisotopic Mass: 342.02151897
• SMILES: n1(c(=O)c(cc(c1)C(=O)OC)Br)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COC(=O)c1cn([C@H]2CCCCNC2=O)c(=O)c(c1)Br
• InChI: InChI=1S/C13H15BrN2O4/c1-20-13(19)8-6-9(14)12(18)16(7-8)10-4-2-3-5-15-11(10)17/h6-7,10H,2-5H2,1H3,(H,15,17)/t10-/m0/s1
• InChIKey: IVIPUBRVLKJMMA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-oxo-1-[(3S)-2-oxoazepan-3-yl]-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-oxo-1-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxylate

Database IDs

• PubChem SID: 164249058
• PubChem CID: 6996394

CALCULATED PROPERTIES

• Acid pKa: 13.211686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.837352
• LogD (pH = 7.4): 0.83735144
• Log P: 0.837352
• Molar Refractivity: 76.0104 cm^3
• Polarizability: 28.872177 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds