(3aR,6aS)-5-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 639593
• 分子式: C18H15N3O7
• 平均质量: 385.3276
• 单一同位素质量: 385.09099984
• SMILES: c1(C(=O)N2C[C@H]3[C@H](C(=O)NC3=O)C2)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CN(C2)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H15N3O7/c22-16-10-4-21(5-11(10)17(23)20-16)18(24)12-6-26-15(19-12)7-25-9-1-2-13-14(3-9)28-8-27-13/h1-3,6,10-11H,4-5,7-8H2,(H,20,22,23)/t10-,11+
• InChIKey: XWQMACJJFWOKBY-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 9.797474
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5697271
• LogD (pH = 7.4): -0.5714212
• Log P: -0.5697055
• 摩尔折射率: 89.8941 cm^3
• 极化性: 34.86638 Å^3
• 极化表面积: 120.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.54
• LOG S: -2.0
• 极化表面积: 120.2 Å^2
• 可自由旋转的化学键: 4