sodium (2S,4R)-4-cyclohexyl-1-{2-[(R)-[(1S)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 169451
• 分子式: C30H45NNaO7P
• 平均质量: 585.644331
• 单一同位素质量: 585.2831337
• SMILES: c1ccccc1CCCC[P@](=O)(CC(=O)N1[C@@H](C[C@@H](C1)C1CCCCC1)C(=O)[O-])O[C@H](OC(=O)CC)C(C)C.[Na+]
• Canonical SMILES: CCC(=O)O[C@H](C(C)C)O[P@@](=O)(CC(=O)N1C[C@H](C[C@H]1C(=O)[O-])C1CCCCC1)CCCCc1ccccc1.[Na+]
• InChI: InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26-,30-,39+;/m0./s1
• InChIKey: TVTJZMHAIQQZTL-NKKITOPSSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,4R)-4-cyclohexyl-1-{2-[(R)-[(1S)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: sodium (2S,4R)-4-cyclohexyl-1-{2-[(R)-(1S)-2-methyl-1-(propanoyloxy)propoxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylate
• 别名: (4R)-4-Cyclohexyl-1-[[(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-L-proline Sodium Salt; Fosinopril Impurity D; (4R)-4-Cyclohexyl-1-[(R)-[(S)-1-hydroxy-2-methylpropoxy](4-phenylbutyl)phosphinyl]acetyl-L-proline Propionate Sodium Salt; (2S,4R)-Fosinopril Sodium Salt

登记号

• PubChem SID: 162263583
• PubChem CID: 71316974

理论计算性质

• Acid pKa: 3.870143
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8497143
• LogD (pH = 7.4): 2.1873627
• Log P: 5.4858
• 摩尔折射率: 159.9567 cm^3
• 极化性: 59.37905 Å^3
• 极化表面积: 113.04 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F727825

An epimeric impurity of the ACE inhibitor Fosinopril (F727800)