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

• ChemBase编号: 1170
• 分子式: C35H62N4O4++
• 平均质量: 602.89118
• 单一同位素质量: 602.47710648
• SMILES: O([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@H](OC(=O)C)[C@@H](N3CC[N+](CC3)(C)C)C4)C)CC2)C[C@@H]1N1CC[N+](CC1)(C)C)C)C(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C
• InChI: InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: OWWLUIWOFHMHOQ-XGHATYIMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-4-(4,4-dimethylpiperazin-4-ium-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1,1-dimethylpiperazin-1-ium
• IUPAC传统名: 4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-4-(4,4-dimethylpiperazin-4-ium-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1,1-dimethylpiperazin-1-ium
• 商标名: Raplon
• 别名: Pipecurium; Pipecuronium bromide; Pipecuronium

登记号

• CAS号: 68399-58-6
• PubChem SID: 160964633; 46508493
• PubChem CID: 50192

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.5202355
• LogD (pH = 7.4): -5.280272
• Log P: -5.2767406
• 摩尔折射率: 193.0382 cm^3
• 极化性: 68.32886 Å^3
• 极化表面积: 59.08 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: -1.41
• LOG S: -6.85
• 溶解度: 9.50e-05 g/l

详细说明

DrugBank - DB01338

• Drug Groups: approved
• Description: Pipecuronium is a piperazinyl androstane derivative which is a non-depolarizing neuromuscular blocking agent.
• Indication: Used as a muscle relaxant during anesthesia and surgical procedures.
• Pharmacology: Pipecuronium is a nondepolarizing neuromuscular blocking agent. Neuromuscular blocking agents produce skeletal muscle paralysis by blocking neural transmission at the myoneural junction. The paralysis is selective initially and usually appears in the following muscles consecutively: levator muscles of eyelids, muscles of mastication, limb muscles, abdominal muscles, muscles of the glottis, and finally, the intercostal muscles and the diaphragm. Neuromuscular blocking agents have no clinically significant effect on consciousness or the pain threshold.
• Affected Organisms: Humans and other mammals
• Half Life: Distribution Normal renal function: 6.22 (range, 1.34 to 10.66) minutes. Renal function impairment: 4.33 (range, 1.69 to 6.17) minutes. Elimination Normal renal function: 1.7 (range, 0.9 to 2.7) hours. The elimination half-life is not altered by hypothermia and bypass. Renal function impairment: 4 (range, 2 to 8.2) hours. [PharmGKB]
• External Links: Wikipedia