methyl (1R,3S,3aR,6aS)-3-(furan-3-yl)-1-(3-methoxy-3-oxopropyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 729911
• 分子式: C17H20N2O7
• 平均质量: 364.3499
• 单一同位素质量: 364.12705099
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@]1(C(=O)OC)CCC(=O)OC)c1cocc1
• Canonical SMILES: COC(=O)[C@]1(CCC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cocc1
• InChI: InChI=1S/C17H20N2O7/c1-19-14(21)11-12(15(19)22)17(16(23)25-3,6-4-10(20)24-2)18-13(11)9-5-7-26-8-9/h5,7-8,11-13,18H,4,6H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: GFEUYZNQVHYAJN-HPTBWKMGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5213352
• LogD (pH = 7.4): -0.41677123
• Log P: -0.415261
• 摩尔折射率: 85.7153 cm^3
• 极化性: 34.21053 Å^3
• 极化表面积: 115.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.89
• 极化表面积: 115.15 Å^2
• 可自由旋转的化学键: 7