1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium

• ChemBase编号: 1171
• 分子式: C34H57N2O4+
• 平均质量: 557.82738
• 单一同位素质量: 557.43183331
• SMILES: [C@@]12([C@H]([C@H]3[C@H](CC2)[C@@]2([C@@H](CC3)C[C@@H]([C@H](C2)N2CCCCC2)OC(=O)C)C)C[C@@H]([C@@H]1OC(=O)C)[N+]1(CCCCC1)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
• InChI: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: BGSZAXLLHYERSY-XQIGCQGXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium
• IUPAC传统名: vecuronium
• 别名: Vecuronium

登记号

• CAS号: 50700-72-6
• PubChem SID: 160964634; 46507656
• PubChem CID: 39765

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5210478
• LogD (pH = 7.4): -1.3351427
• Log P: 0.8920891
• 摩尔折射率: 169.3084 cm^3
• 极化性: 63.49572 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.07
• LOG S: -7.5
• 溶解度: 1.86e-05 g/l

详细说明

DrugBank - DB01339

• Drug Groups: approved
• Description: Monoquaternary homolog of pancuronium. A non-depolarizing neuromuscular blocking agent with shorter duration of action than pancuronium. Its lack of significant cardiovascular effects and lack of dependence on good kidney function for elimination as well as its short duration of action and easy reversibility provide advantages over, or alternatives to, other established neuromuscular blocking agents. [PubChem]
• Indication: Vecuronium is a muscle relaxing agent and is used as an ajunct in general anesthesia.
• Pharmacology: Vecuronium operates by competing for the cholinoceptors at the motor end plate thereby exerting its muscle-relaxing properties which are used adjunctively to general anesthesia.
• Biotransformation: 100%
• Half Life: 51–80 minutes
• Elimination: Fecal (40-75%) and renal (30% as unchanged drug and metabolites)
• External Links: Wikipedia; Drugs.com