benzyl (2R,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate

• ChemBase编号: 176383
• 分子式: C26H38N2O5
• 平均质量: 458.59032
• 单一同位素质量: 458.27807233
• SMILES: C1CC[C@H]2[C@@H](C1)C[C@@H](N2C(=O)[C@@H](N[C@@H](CCC)C(=O)OCC)C)C(=O)OCc1ccccc1
• Canonical SMILES: CCC[C@@H](C(=O)OCC)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C26H38N2O5/c1-4-11-21(25(30)32-5-2)27-18(3)24(29)28-22-15-10-9-14-20(22)16-23(28)26(31)33-17-19-12-7-6-8-13-19/h6-8,12-13,18,20-23,27H,4-5,9-11,14-17H2,1-3H3/t18-,20-,21-,22-,23+/m0/s1
• InChIKey: ZNAYHAPFFQRGES-VPSDZCSPSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate
• IUPAC传统名: benzyl (2R,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydroindole-2-carboxylate
• 别名: (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Benzyl Ester; Perindopril Benzyl Ester

登记号

• CAS号: 122454-52-8
• PubChem SID: 164232293
• PubChem CID: 71751530

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9758437
• LogD (pH = 7.4): 4.256768
• Log P: 4.2618365
• 摩尔折射率: 125.0745 cm^3
• 极化性: 49.97059 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - P287515

Perindopril (P287500) derivative.