(3aR,6aS)-2-methyl-5-{[4-(5-methylfuran-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 541695
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1ccc(c2oc(cc2)C)cc1)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H20N2O3/c1-12-3-8-17(24-12)14-6-4-13(5-7-14)9-21-10-15-16(11-21)19(23)20(2)18(15)22/h3-8,15-16H,9-11H2,1-2H3/t15-,16+
• InChIKey: BPGVDPRHNBNNRU-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-methyl-5-{[4-(5-methylfuran-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-2-methyl-5-{[4-(5-methylfuran-2-yl)phenyl]methyl}-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: (3aR*,6aS*)-2-methyl-5-[4-(5-methyl-2-furyl)benzyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.257563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6375812
• LogD (pH = 7.4): -0.09720529
• Log P: 1.6134648
• Molar Refractivity: 90.6314 cm^3
• Polarizability: 35.984306 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.77
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3