methyl (1R,3S,3aR,6aS)-3-(1-benzofuran-5-yl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 757693
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc2c(occ2)cc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc2c(c1)cco2
• InChI: InChI=1S/C19H20N2O5/c1-4-19(18(24)25-3)14-13(16(22)21(2)17(14)23)15(20-19)11-5-6-12-10(9-11)7-8-26-12/h5-9,13-15,20H,4H2,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: WRJWOKRUGGFDDS-DEXNDLTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(1-benzofuran-5-yl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(1-benzofuran-5-yl)-1-ethyl-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(1-benzofuran-5-yl)-1-ethyl-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.710145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59923506
• LogD (pH = 7.4): 1.3098103
• Log P: 1.333396
• Molar Refractivity: 91.0075 cm^3
• Polarizability: 37.09064 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -3.59
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4