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

• ChemBase编号: 767324
• 分子式: C19H23FN2O5
• 平均质量: 378.3947232
• 单一同位素质量: 378.15910007
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1c(ccc(c1)F)O
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(F)ccc1O
• InChI: InChI=1S/C19H23FN2O5/c1-9(2)8-19(18(26)27-4)14-13(16(24)22(3)17(14)25)15(21-19)11-7-10(20)5-6-12(11)23/h5-7,9,13-15,21,23H,8H2,1-4H3/t13-,14-,15-,19-/m1/s1
• InChIKey: ZJCVKTOAFTUGJE-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4115925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64194286
• LogD (pH = 7.4): 1.6369538
• Log P: 1.585054
• 摩尔折射率: 93.5133 cm^3
• 极化性: 36.76602 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.25
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5