benzyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(2H5)phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase编号: 177267
• 分子式: C32H36N2O5
• 平均质量: 528.63864
• 单一同位素质量: 528.26242226
• SMILES: c1ccc2c(c1)C[C@H](N(C2)C(=O)[C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C32H36N2O5/c1-3-38-31(36)28(19-18-24-12-6-4-7-13-24)33-23(2)30(35)34-21-27-17-11-10-16-26(27)20-29(34)32(37)39-22-25-14-8-5-9-15-25/h4-17,23,28-29,33H,3,18-22H2,1-2H3/t23-,28-,29-/m0/s1
• InChIKey: XSOUEGBLZLHHGC-OIFPXGRLSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(^2H₅)phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC传统名: benzyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(^2H₅)phenylbutan-2-yl]amino}propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• 别名: [3S-[2[R*(R*)],3R*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl Ester; Quinapril-d5 Benzyl Ester

登记号

• PubChem SID: 164233177
• PubChem CID: 71751926

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2975893
• LogD (pH = 7.4): 5.4666476
• Log P: 5.4692917
• 摩尔折射率: 149.3375 cm^3
• 极化性: 58.848564 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ehtyl Acetate; Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - Q669992

Labelled Quinapril derivative, an angiotensin converting enzyme (ACE) inhibitor.