2-(pyrrolidin-1-yl)ethan-1-ol; 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

• ChemBase编号: 126991
• 分子式: C20H24Cl2N2O3
• 平均质量: 411.32216
• 单一同位素质量: 410.116398
• SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1
• Canonical SMILES: OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1
• InChI: InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2
• InChIKey: DCERVXIINVUMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)ethan-1-ol; 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
• IUPAC传统名: diclofenac; epolamine
• 商标名: Aclonac, Cataflam, Voltaren
• 别名: Diclofenac

登记号

• CAS号: 15307-86-5
• PubChem SID: 162221314
• PubChem CID: 3033; 114753
• CHEBI ID: 47381
• ATC码: M02AA15; M01AB05; S01BC03; D11AX18
• CHEMBL: 139
• Chemspider ID: 2925
• DrugBank ID: DB00586
• IUPHAR配体索引: 2714
• KEGG ID: D07816
• 美国药典/FDA物质标识码: 144O8QL0L1
• 维基百科标题: Diclofenac
• Medline Plus: a689002

理论计算性质

• Acid pKa: 3.995652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7453504
• LogD (pH = 7.4): 1.0974493
• Log P: 4.2590094
• 摩尔折射率: 75.4614 cm^3
• 极化性: 29.034273 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 给药途径: oral, rectal, intramuscular, intravenous (renal- and gallstones), topical
• 排泄: biliary, only 1% in urine
• 半衰期: 1.2-2 hr (35% of the drug enters enterohepatic recirculation)
• 代谢: hepatic, no active metabolites exist
• 蛋白结合率: more than 99%
• 法定药品分级: P (UK); Rx-only most preparations/countries, limited OTC in some countries, manufacture and veterinary use is banned in India, Nepal and Pakistan due to imminent extinction of local vultures
• 妊娠期药物分类: C (1st. and 2nd. trimenon), D (third trimenon); C (Australia)