(3aR,6aS)-5-(2-fluoro-6-hydroxybenzoyl)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 673671
• 分子式: C14H13FN2O4
• 平均质量: 292.2624232
• 单一同位素质量: 292.08593513
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)c1c(F)cccc1O)C2
• Canonical SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)CN(C2)C(=O)c1c(O)cccc1F
• InChI: InChI=1S/C14H13FN2O4/c1-16-12(19)7-5-17(6-8(7)13(16)20)14(21)11-9(15)3-2-4-10(11)18/h2-4,7-8,18H,5-6H2,1H3/t7-,8+
• InChIKey: QWUOMRCEKAPMRL-OCAPTIKFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2-fluoro-6-hydroxybenzoyl)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-(2-fluoro-6-hydroxybenzoyl)-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-(2-fluoro-6-hydroxybenzoyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 7.3975463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5467425
• LogD (pH = 7.4): 0.25327966
• Log P: 0.5521637
• 摩尔折射率: 70.481 cm^3
• 极化性: 26.351753 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.77
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1