(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(2H5)phenylbutan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

• ChemBase编号: 178798
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: c1ccccc1CC[C@H](N[C@H](C(=O)N1[C@@H]2[C@@H](C[C@H]1C(=O)O)CCCC2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1
• InChI: InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
• InChIKey: VXFJYXUZANRPDJ-WTNASJBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(^2H₅)phenylbutan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid
• IUPAC传统名: (2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(^2H₅)phenylbutan-2-yl]amino}propanoyl]-octahydroindole-2-carboxylic acid
• 别名: (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-(phenyl-d5)propyl]amino]-1-oxopropyl]octahydro-1H-Indole-2-carboxylic Acid; Mavik-d5; Odrik-d5; Gopten-d5; RU-44570-d5; Trandolapril-phenyl-d5

登记号

• PubChem SID: 164234708
• PubChem CID: 45040561

理论计算性质

• Acid pKa: 3.799918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.702222
• LogD (pH = 7.4): 0.2851026
• Log P: 1.9473588
• 摩尔折射率: 115.7878 cm^3
• 极化性: 46.069202 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: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 37-44°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T713502

A labelled antihypertensive. Angiotensin converting enzyme (ACE) inhibitor.

参考文献

• Brown, N.L., et al.: Eur. J. Pharmacol., 148, 79 (1988)
• Kober, L., et al.: N. Engl. J. Med., 333, 1670 (1988)
• Malik, R.A., et al.: Lancet, 352, 1978 (1998)