4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid

• ChemBase编号: 5875
• 分子式: C17H14N2O6
• 平均质量: 342.30286
• 单一同位素质量: 342.08518618
• SMILES: c1c(cncc1C(=O)N[C@@H](CC(=O)O)C=O)c1ccc(cc1)C(=O)O
• Canonical SMILES: O=C[C@@H](NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)O)CC(=O)O
• InChI: InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
• InChIKey: JNRAPROKLOUIRA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid
• 别名: 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID

登记号

• PubChem SID: 160969302; 99444722
• PubChem CID: 5288878

理论计算性质

JChem

• Acid pKa: 3.7025428
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.9067662
• LogD (pH = 7.4): -6.068528
• Log P: -0.13159165
• 摩尔折射率: 85.9571 cm^3
• 极化性: 33.556618 Å^3
• 极化表面积: 133.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -4.12
• 溶解度: 2.60e-02 g/l

详细说明

DrugBank - DB08251

Drug information: experimental