methyl (1S,3S,3aR,6aS)-3-(2-fluoro-6-methoxyphenyl)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 581701
• 分子式: C17H19FN2O6
• 平均质量: 366.3409632
• 单一同位素质量: 366.12271456
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(F)cccc1OC)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(F)cccc1OC
• InChI: InChI=1S/C17H19FN2O6/c1-20-14(22)11-12(15(20)23)17(7-21,16(24)26-3)19-13(11)10-8(18)5-4-6-9(10)25-2/h4-6,11-13,19,21H,7H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: UJPWUEIVFBOULK-HPTBWKMGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-3-(2-fluoro-6-methoxyphenyl)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-3-(2-fluoro-6-methoxyphenyl)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-3-(2-fluoro-6-methoxyphenyl)-1-(hydroxymethyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.908986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4432132
• LogD (pH = 7.4): -0.4105619
• Log P: -0.41012916
• 摩尔折射率: 85.8657 cm^3
• 极化性: 33.870388 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.2
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5