(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

• ChemBase编号: 73276
• 分子式: C25H31ClN2O5
• 平均质量: 474.97704
• 单一同位素质量: 474.19214978
• SMILES: c1cccc(c1)CC[C@H](N[C@H](C(=O)N1[C@@H](Cc2c(C1)cccc2)C(=O)O)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1.Cl
• InChI: InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1
• InChIKey: IBBLRJGOOANPTQ-JKVLGAQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC传统名: quinapril hydrochloride hydrochloride; quinapril hydrochloride
• 别名: Accupril; Quinapril hydrochloride; (3S)-2-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride; Quinapril hydrochloride

登记号

• CAS号: 82586-55-8
• MDL号: MFCD00889215
• PubChem SID: 162038196
• PubChem CID: 54891

理论计算性质

• Acid pKa: 3.7003553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6842206
• LogD (pH = 7.4): 0.31489024
• Log P: 1.9639356
• 摩尔折射率: 119.9558 cm^3
• 极化性: 47.146 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL
• 外观: white solid

安全信息

• 保存条件: -20°C
• RTECS编号: NW7176000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 作用靶点: RAAS
• 相关基因信息: human ... ACE(1636)

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: hydrochloride
• Empirical Formula (Hill Notation): C25H30N2O5 · HCl

详细说明

Selleck Chemicals - S2581

Research Area: Neurological Disease
Biological Activity:
Quinapril hydrochloride (Accupril) is the hydrochloride salt of quinapril that is an angiotensin-converting enzyme inhibitor with a Ki of 20 μM. Quinapril hydrochloride (Accupril) used in the treatment of hypertension and congestive heart failure. Quinapril is a prodrug. Quinapril is converted to its active metabolite, quinaprilat, in the liver. Quinapril inhibits angiotensin converting enzyme, an enzyme which catalyses the formation of angiotensin II from its precursor, angiotensin I. Angiotensin II is a powerful vasoconstrictor and increases blood pressure through a variety of mechanisms. Due to reduced angiotensin production, plasma concentrations of aldosterone are also reduced, resulting in increased excretion of sodium in the urine and increased concentrations of potassium in the blood. [1][2]References on Quinapril HCl (Accupril)[1] J Pharmacokinet Biopharm., 1998 Jun, 26(3):269-87[2] http://en.wikipedia.org/wiki/Quinapril, ,

Sigma Aldrich - Q0632

Biochem/physiol Actions
Quinapril is a short-acting angiotensin converting enzyme (ACE) inhibitor.

参考文献

• Akarawut W et al. J Pharmacokinet Biopharm. 1998 Jun;26(3):269-87.