methyl (1R,3S,3aR,6aS)-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 686615
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc2OCOc2cc1OC
• InChI: InChI=1S/C18H20N2O7/c1-18(17(23)25-4)13-12(15(21)20(2)16(13)22)14(19-18)8-5-10-11(27-7-26-10)6-9(8)24-3/h5-6,12-14,19H,7H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: WZKGPRJBKOBCSD-UHQDVWGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(6-methoxy-1,3-benzodioxol-5-yl)-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.781547
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.08576734
• LogD (pH = 7.4): 0.11406385
• Log P: 0.11731234
• 摩尔折射率: 89.8725 cm^3
• 极化性: 35.99247 Å^3
• 极化表面积: 103.4 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: 0.56
• LOG S: -2.43
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 4