2-[(2R)-1-carboxy-3-(naphthalen-1-yl)propan-2-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase编号: 6334
• 分子式: C23H17NO6
• 平均质量: 403.38418
• 单一同位素质量: 403.10558727
• SMILES: c12ccccc1cccc2C[C@H](CC(=O)O)N1C(=O)c2cc(C(=O)O)ccc2C1=O
• Canonical SMILES: OC(=O)C[C@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1
• InChIKey: GPOKTQCDBPECSS-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-1-carboxy-3-(naphthalen-1-yl)propan-2-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC传统名: 2-[(2R)-1-carboxy-3-(naphthalen-1-yl)propan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid
• 别名: 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

登记号

• PubChem SID: 162103381
• PubChem CID: 24764434

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1131551
• LogD (pH = 7.4): -3.129174
• Log P: 3.3520563
• 摩尔折射率: 107.7397 cm^3
• 极化性: 41.439487 Å^3
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.3332636

ALOGPS 2.1

• Log P: 2.39
• LOG S: -4.8
• 溶解度: 6.46e-03 g/l

详细说明

DrugBank - DB08731

Drug information: experimental