methyl 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 758411
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)OC)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H22N2O5/c1-27-21(26)18-13-22(11-16-7-4-8-28-16)12-17(19(18)24)20(25)23-9-14-5-2-3-6-15(14)10-23/h2-4,7-8,12-15H,5-6,9-11H2,1H3/t14-,15+
• InChIKey: PWBSAPFTJGPPJQ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(furan-2-ylmethyl)-4-oxopyridine-3-carboxylate
• Synonyms: methyl 1-(2-furylmethyl)-5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.94
• LOG S: -2.79
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 103.4485 cm^3
• Polarizability: 38.820084 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8348745
• LogD (pH = 7.4): 1.8348753
• Log P: 1.8348753