2-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine

• ChemBase编号: 111
• 分子式: C10H19N3O2
• 平均质量: 213.27676
• 单一同位素质量: 213.14772686
• SMILES: O1C2(OCC1CN=C(N)N)CCCCC2
• Canonical SMILES: NC(=NCC1COC2(O1)CCCCC2)N
• InChI: InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)
• InChIKey: HPBNRIOWIXYZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine
• IUPAC传统名: guanadrel sulfate
• 商标名: Hylorel; Guanadrel
• 别名: Guanadrelum [INN-Latin]; Guanadrel Sulfate

登记号

• CAS号: 22195-34-2
• PubChem SID: 46506457; 160963574
• PubChem CID: 38521

理论计算性质

JChem

• Acid pKa: 19.85249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7920351
• LogD (pH = 7.4): -1.791258
• Log P: 0.62341374
• 摩尔折射率: 56.5388 cm^3
• 极化性: 22.110472 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -2.04
• 溶解度: 1.93e+00 g/l

分子性质

理化性质

• 疏水性(logP): 0.6

详细说明

DrugBank - DB00226

• Drug Groups: approved
• Description: Guanadrel is a postganglionic adrenergic blocking agent. Uptake of guanadrel and storage in sympathetic neurons occurs via the norepinephrine pump or transporter.
• Indication: Used to treat and control hypertension.
• Pharmacology: High blood pressure adds to the work load of the heart and arteries. If it continues for a long time, the heart and arteries may 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. Guanadrel works by controlling nerve impulses along certain nerve pathways. As a result, it relaxes the blood vessels so that blood passes through them more easily. This helps to lower blood pressure.
• Toxicity: Side effects include dizziness, drowsiness, headache, constipation, diarrhea, gas pains, loss of appetite, fatigue, and nasal congestion.
• Affected Organisms: Humans and other mammals
• Biotransformation: Primarily hepatic
• Absorption: Rapidly and readily absorbed from the gastrointestinal tract.
• Half Life: 10 hours
• Protein Binding: Low, approximately 20%
• External Links: Drugs.com