(3aS,6aS)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 702446
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)oc2c(c1C)ccc(c2OCC)OCC
• Canonical SMILES: CCOc1c(OCC)ccc2c1oc(c2C)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H26N2O4/c1-4-24-16-7-6-14-12(3)17(26-18(14)19(16)25-5-2)20(23)22-9-8-13-10-21-11-15(13)22/h6-7,13,15,21H,4-5,8-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: RTZFOQAQBUMNNF-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-[(6,7-diethoxy-3-methyl-1-benzofuran-2-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.382372
• LogD (pH = 7.4): -0.99661463
• Log P: 1.8516467
• Molar Refractivity: 99.089 cm^3
• Polarizability: 39.152046 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.82
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5