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

• ChemBase编号: 839167
• 分子式: C17H16F2N2O7
• 平均质量: 398.3149464
• 单一同位素质量: 398.0925573
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1cc2OC(Oc2cc1)(F)F)(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)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C17H16F2N2O7/c1-21-13(23)10-11(14(21)24)16(6-22,15(25)26-2)20-12(10)7-3-4-8-9(5-7)28-17(18,19)27-8/h3-5,10-12,20,22H,6H2,1-2H3/t10-,11-,12-,16-/m1/s1
• InChIKey: KLMTZHRRPWGALC-DSZLRUIBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9133005
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.43682048
• LogD (pH = 7.4): 0.61794215
• Log P: 0.6208181
• 摩尔折射率: 83.0229 cm^3
• 极化性: 33.810654 Å^3
• 极化表面积: 114.4 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: 2
• Log P: 1.37
• LOG S: -3.27
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 4