(3aS,6aS)-1-[5-(benzyloxy)-2-methyl-1-benzofuran-3-carbonyl]-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 703830
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)c(oc2c1cc(OCc1ccccc1)cc2)C
• Canonical SMILES: O=C(c1c(C)oc2c1cc(OCc1ccccc1)cc2)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C23H24N2O3/c1-15-22(23(26)25-10-9-17-12-24-13-20(17)25)19-11-18(7-8-21(19)28-15)27-14-16-5-3-2-4-6-16/h2-8,11,17,20,24H,9-10,12-14H2,1H3/t17-,20+/m0/s1
• InChIKey: QGTJYRWJNBHVBE-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-[5-(benzyloxy)-2-methyl-1-benzofuran-3-carbonyl]-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-[5-(benzyloxy)-2-methyl-1-benzofuran-3-carbonyl]-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-{[5-(benzyloxy)-2-methyl-1-benzofuran-3-yl]carbonyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44770572
• LogD (pH = 7.4): -0.061977997
• Log P: 2.786314
• Molar Refractivity: 107.9722 cm^3
• Polarizability: 42.539986 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.07
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4