(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dibenzenesulfonate

• ChemBase编号: 447
• 分子式: C65H82N2O18S2
• 平均质量: 1243.47918
• 单一同位素质量: 1242.50040579
• SMILES: S(=O)(=O)([O-])c1ccccc1.S(=O)(=O)([O-])c1ccccc1.O(c1cc2[C@H]([N@+](CCc2cc1OC)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1([C@@H](c2c(CC1)cc(OC)c(OC)c2)Cc1cc(OC)c(OC)cc1)C)C)Cc1cc(OC)c(OC)cc1)C
• Canonical SMILES: [O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1cc2c(cc1OC)CC[N@+]([C@@H]2Cc1ccc(c(c1)OC)OC)(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCc2c([C@H]1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1
• InChIKey: XXZSQOVSEBAPGS-DONVQRBFSA-L

名称和登记号

名称

• IUPAC标准名: (1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dibenzenesulfonate
• IUPAC传统名: (1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium dibenzenesulfonate
• 商标名: Atracurium Besylate; Atracurium Besylate Preservative Free; Nimbex; Tracrium Preservative Free
• 别名: Cisatracurium Besylate

登记号

• CAS号: 96946-42-8
• PubChem SID: 46506666; 160963910
• PubChem CID: 62886

理论计算性质

JChem

• Acid pKa: 19.016506
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -0.95903206
• LogD (pH = 7.4): -0.95903206
• Log P: -0.95903206
• 摩尔折射率: 280.6772 cm^3
• 极化性: 100.60693 Å^3
• 极化表面积: 126.44 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.34
• LOG S: -7.47
• 溶解度: 4.17e-05 g/l

分子性质

产品相关信息

• 纯度: 97%

详细说明

DrugBank - DB00565

• Drug Groups: approved
• Description: Cisatracurium Besylate is a nondepolarizing skeletal muscle relaxant for intravenous administration. Cisatracurium Besylate acts on cholinergic receptors, blocking neuromuscular transmission. This action is antagonized by acetylcholinesterase inhibitors such as neostigmine. The neuromuscular block produced by cisatracurium besylate is readily antagonized by anticholinesterase agents once recovery has started. As with other nondepolarizing neuromuscular blocking agents, the more profound the neuromuscular block at the time of reversal, the longer the time required for recovery of neuromuscular function. Compared to other neuromuscular blocking agents, it is intermediate in its onset and duration of action.
• Indication: For inpatients and outpatients as an adjunct to general anesthesia, to facilitate tracheal intubation, and to provide skeletal muscle relaxation during surgery or mechanical ventilation in the ICU.
• Pharmacology: Cisatracurium Besylate is a nondepolarizing skeletal muscle relaxant for intravenous administration. Cisatracurium Besylate acts on cholinergic receptors, blocking neuromuscular transmission. This action is antagonized by acetylcholinesterase inhibitors such as neostigmine. The neuromuscular block produced by cisatracurium besylate is readily antagonized by anticholinesterase agents once recovery has started. As with other nondepolarizing neuromuscular blocking agents, the more profound the neuromuscular block at the time of reversal, the longer the time required for recovery of neuromuscular function. Compared to other neuromuscular blocking agents, it is intermediate in its onset and duration of action.
• Toxicity: Overdosage with neuromuscular blocking agents may result in neuromuscular block beyond the time needed for surgery and anesthesia.
• Affected Organisms: Humans and other mammals
• Biotransformation: The degradation of cisatracurium is largely independent of liver metabolism. Results from in vitro experiments suggest that cisatracurium undergoes Hofmann elimination (a pH and temperature-dependent chemical process) to form laudanosine and the monoquaternary acrylate metabolite. The monoquaternary acrylate undergoes hydrolysis by non-specific plasma esterases to form the monoquaternary alcohol metabolite. The monoquaternary alcohol metabolite can also undergo Hofmann elimination but at a much slower rate than cisatracurium. Laudanosine is further metabolized to desmethyl metabolites which are conjugated with glucuronic acid and excreted in the urine.
• Half Life: Elimination half-life of 22 minutes.
• Protein Binding: The binding of cisatracurium to plasma proteins has not been successfully studied due to its rapid degradation at physiologic pH.
• Elimination: Biliary and urinary excretion were the major routes of excretion of radioactivity (totaling >90% of the labeled dose within 7 hours of dosing), of which atracurium represented only a minor fraction.
• External Links: RxList; Drugs.com