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

• ChemBase编号: 4576
• 分子式: C22H15NO6
• 平均质量: 389.3576
• 单一同位素质量: 389.08993721
• SMILES: c12ccccc1cccc2C[C@H](C(=O)O)N1C(=O)c2cc(C(=O)O)ccc2C1=O
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)[C@@H](C(=O)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1
• InChIKey: CZNPWASYMRBJCX-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443393; 160968008
• PubChem CID: 16752640

理论计算性质

JChem

• Acid pKa: 3.0727475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.90720975
• LogD (pH = 7.4): -3.5288503
• Log P: 3.2672327
• 摩尔折射率: 103.1154 cm^3
• 极化性: 39.603172 Å^3
• 极化表面积: 111.98 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: 2.33
• LOG S: -4.76
• 溶解度: 6.74e-03 g/l

详细说明

DrugBank - DB06922

Drug information: experimental