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

• ChemBase编号: 541695
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.257563
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6375812
• LogD (pH = 7.4): -0.09720529
• Log P: 1.6134648
• 摩尔折射率: 90.6314 cm^3
• 极化性: 35.984306 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.77
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3