6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

• ChemBase编号: 1006
• 分子式: C56H78N2O16++
• 平均质量: 1035.22232
• 单一同位素质量: 1034.53513443
• SMILES: O(c1c2C([N+](CCc2cc(OC)c1OC)(CCCOC(=O)CCC(=O)OCCC[N+]1(C(c2c(CC1)cc(OC)c(OC)c2OC)Cc1cc(OC)c(OC)c(OC)c1)C)C)Cc1cc(OC)c(OC)c(OC)c1)C
• Canonical SMILES: COc1c(OC)cc2c(c1OC)C(Cc1cc(OC)c(c(c1)OC)OC)[N+](CC2)(C)CCCOC(=O)CCC(=O)OCCC[N+]1(C)CCc2c(C1Cc1cc(OC)c(c(c1)OC)OC)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2
• InChIKey: GBLRQXKSCRCLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
• IUPAC传统名: doxacurii chloridum
• 商标名: Nuromax
• 别名: Doxacurium chloride; Doxacurium

登记号

• CAS号: 106819-53-8
• PubChem SID: 46506733; 160964469
• PubChem CID: 60169

理论计算性质

JChem

• Acid pKa: 18.405167
• 质子受体: 14
• 质子供体: 0
• LogD (pH = 5.5): -2.4916887
• LogD (pH = 7.4): -2.4916887
• Log P: -2.4916887
• 摩尔折射率: 302.1498 cm^3
• 极化性: 108.90727 Å^3
• 极化表面积: 163.36 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.44
• LOG S: -7.09
• 溶解度: 9.02e-05 g/l

详细说明

DrugBank - DB01334

Drug information: approved

DrugBank - DB01135

• Drug Groups: approved
• Description: Doxacurium chloride is a long-acting, nondepolarizing skeletal muscle relaxant for intravenous administration.
• Indication: Used to provide skeletal muscle relaxation as an adjunct to general anesthesia, for endotracheal intubation or to facilitate mechanical ventilation.
• Pharmacology: Doxacurium chloride is a long-acting, nondepolarizing skeletal muscle relaxant. The neuromuscular block produced by doxacurium chloride may be antagonized by anticholinesterase agents. As with other nondepolarizing neuromuscular blocking agents, the more profound the neuromuscular block at reversal, the longer the time and the greater the dose of anticholinesterase required for recovery of neuromuscular function. Doxacurium chloride is approximately 2.5 to 3 times more potent than pancuronium and 10 to 12 times more potent than metocurine.
• 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: In vivo data from humans suggest that doxacurium chloride is not metabolized and that the major elimination pathway is excretion of unchanged drug in urine and bile.
• Half Life: 99 minutes in normal healthy adults.
• Protein Binding: Approximately 30%.
• Elimination: In vivo data from humans suggest that NUROMAX is not metabolized and that the major elimination pathway is excretion of unchanged drug in urine and bile.
• Distribution: * 0.11-0.43 L/kg [Healthy Young Adult Patients]; * 0.17-0.55 L/kg [Kidney Transplant Patients]; * 0.17-0.35 L/kg [Liver Transplant Patients]
• Clearance: * 2.66 mL/min/kg [Healthy Young Adult Patients]; * 1.23 mL/min/kg [Kidney Transplant Patients]; * 2.3 mL/min/kg [Liver Transplant Patients]; * 1.75 +/- 0.16 mL/min/kg [Elderly patients (70-83 yrs)]; * 2.54 +/- 0.24 mL/min/kg [younger patients (19-39 yrs)]
• References: Martinez EA, Wooldridge AA, Hartsfield SM, Mealey KL: Neuromuscular effects of doxacurium chloride in isoflurane-anesthetized dogs. Vet Surg. 1998 May-Jun;27(3):279-83. [Pubmed]
• External Links: Wikipedia; RxList

参考文献

• Martinez EA, Wooldridge AA, Hartsfield SM, Mealey KL: Neuromuscular effects of doxacurium chloride in isoflurane-anesthetized dogs. Vet Surg. 1998 May-Jun;27(3):279-83. Pubmed