2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium

• ChemBase编号: 3681
• 分子式: C20H21ClNO6+
• 平均质量: 406.83684
• 单一同位素质量: 406.10574008
• SMILES: CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(=O)O)c1C(=O)O
• Canonical SMILES: CC[n+]1c(C)c(C(=O)OC(C)C)c(c(c1C(=O)O)C(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
• InChIKey: HMSIYRVIPQHZBI-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium
• IUPAC传统名: C20H21ClNO6
• 别名: 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium

登记号

• PubChem SID: 46506866; 160967119
• PubChem CID: 1478

理论计算性质

JChem

• Acid pKa: 2.2423103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6297324
• LogD (pH = 7.4): -4.284099
• Log P: -0.9021691
• 摩尔折射率: 105.1697 cm^3
• 极化性: 40.71375 Å^3
• 极化表面积: 104.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.67
• LOG S: -5.57
• 溶解度: 1.19e-03 g/l

详细说明

DrugBank - DB04055

Drug information: experimental