3-(2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

• ChemBase编号: 76660
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: N1(c2ccccc2)C(=O)C2C(C1=O)C(c1ccccc1O)NC2(C(=O)O)C
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)C2C1C(NC2(C)C(=O)O)c1ccccc1O
• InChI: InChI=1S/C20H18N2O5/c1-20(19(26)27)15-14(16(21-20)12-9-5-6-10-13(12)23)17(24)22(18(15)25)11-7-3-2-4-8-11/h2-10,14-16,21,23H,1H3,(H,26,27)
• InChIKey: VULKDOXPKPVHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
• IUPAC传统名: 3-(2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
• 别名: 4,6-Dioxo-3-(2-hydroxyphenyl)-1-methyl-5-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

登记号

• MDL号: MFCD02853149
• PubChem SID: 162041564
• PubChem CID: 3334353

理论计算性质

• Acid pKa: 1.3216575
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6119312
• LogD (pH = 7.4): -0.66362244
• Log P: -0.6115037
• 摩尔折射率: 94.6318 cm^3
• 极化性: 37.139923 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant