methyl (1R,3S,3aR,6aS)-3-(4,5-dimethylfuran-2-yl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 460280
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1oc(c(c1)C)C
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1oc(c(c1)C)C
• InChI: InChI=1S/C17H22N2O5/c1-6-17(16(22)23-5)12-11(14(20)19(4)15(12)21)13(18-17)10-7-8(2)9(3)24-10/h7,11-13,18H,6H2,1-5H3/t11-,12-,13-,17-/m1/s1
• InChIKey: FOXZNRJAPHELQW-HPTBWKMGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.639929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8021562
• LogD (pH = 7.4): 0.9453336
• Log P: 0.9475019
• 摩尔折射率: 84.7482 cm^3
• 极化性: 33.181595 Å^3
• 极化表面积: 88.85 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.06
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4