2-[2-(azocan-1-yl)ethyl]guanidine

• ChemBase编号: 1041
• 分子式: C10H22N4
• 平均质量: 198.30848
• 单一同位素质量: 198.18444672
• SMILES: N1(CCCCCCC1)CCN=C(N)N
• Canonical SMILES: NC(=NCCN1CCCCCCC1)N
• InChI: InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)
• InChIKey: ACGDKVXYNVEAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(azocan-1-yl)ethyl]guanidine
• IUPAC传统名: ismelin
• 商标名: Apo-Guanethidine; Ismelin; Eutensol; Abapresin; Oktadin
• 别名: Guanethidine Monosulfate; Guanethidine Sulphae; Guanethidine

登记号

• CAS号: 645-43-2
• PubChem SID: 160964504; 46507567
• PubChem CID: 3518

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8555617
• LogD (pH = 7.4): -3.243341
• Log P: 0.74498504
• 摩尔折射率: 59.7037 cm^3
• 极化性: 22.94415 Å^3
• 极化表面积: 67.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.89
• LOG S: -1.95
• 溶解度: 2.25e+00 g/l

分子性质

理化性质

• 溶解度: Very soluble
• 疏水性(logP): 0.8

详细说明

DrugBank - DB01170

• Drug Groups: approved
• Description: An antihypertensive agent that acts by inhibiting selectively transmission in post-ganglionic adrenergic nerves. It is believed to act mainly by preventing the release of norepinephrine at nerve endings and causes depletion of norepinephrine in peripheral sympathetic nerve terminals as well as in tissues. [PubChem]
• Indication: For the treatment of moderate and severe hypertension, either alone or as an adjunct, and for the treatment of renal hypertension.
• Pharmacology: High blood pressure can cause the heart and arteries to not function properly. This can damage the blood vessels of the brain, heart, and kidneys, resulting in a stroke, heart failure, or kidney failure. High blood pressure may also increase the risk of heart attacks. These problems may be less likely to occur if blood pressure is controlled. Guanethidine works by decreasing the heart rate and relaxing the blood vessels so that blood can flow more easily through the body, thereby reducing these risks. It is a postganglionic sympathetic nerve terminal blocker that prevents the release of norepinephrine from nerve terminals.
• Toxicity: Side effects include drowsiness, dizziness, tiredness or confusion. LD₅₀=1000 mg/kg (mouse, oral)
• Affected Organisms: Humans and other mammals
• Biotransformation: Guanethidine is converted by the liver to three metabolites, which are excreted in the urine. The metabolites are pharmacologically less active than the parent compound.
• Absorption: 3-30% of oral dose (poor and highly variable)
• Half Life: 1.5 days
• Elimination: Ismelin is converted by the liver to three metabolites, which are excreted in the urine.
• Clearance: * Renal cl=56 ml/min
• External Links: Wikipedia; RxList; Drugs.com