2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase编号: 5304
• 分子式: C18H13NO7
• 平均质量: 355.29832
• 单一同位素质量: 355.06920176
• SMILES: O=C1c2c(cc(cc2)C(=O)O)C(=O)N1[C@@H](C(=O)O)Cc1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C(=O)O
• InChI: InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
• InChIKey: QISJEFYTLZTWIQ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC传统名: 2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
• 别名: 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID

登记号

• PubChem SID: 160968733; 99444134
• PubChem CID: 7013169

理论计算性质

JChem

• Acid pKa: 2.788026
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5495393
• LogD (pH = 7.4): -4.87756
• Log P: 1.9741906
• 摩尔折射率: 88.6461 cm^3
• 极化性: 32.86761 Å^3
• 极化表面积: 132.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -3.83
• 溶解度: 5.21e-02 g/l

详细说明

DrugBank - DB07663

Drug information: experimental