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

• ChemBase编号: 154921
• 分子式: C30H45NNaO7P
• 平均质量: 585.644331
• 单一同位素质量: 585.2831337
• SMILES: CCC(=O)O[C@H](C(C)C)OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C(=O)[O-])C1CCCCC1.[Na+]
• Canonical SMILES: CCC(=O)O[C@H](C(C)C)OP(=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?;/m1./s1
• InChIKey: TVTJZMHAIQQZTL-TXDYNIFHSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,4S)-4-cyclohexyl-1-(2-{[(1S)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: sodium (2S,4S)-4-cyclohexyl-1-{2-[(1S)-2-methyl-1-(propanoyloxy)propoxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylate
• 别名: (2S,4S)-4-cyclohexyl-1-(2-{[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylic acid; Acecor; Eosinopril; Fosinopril; Monopril; SQ 28555; Secorvas; Staril; Fosinopril sodium

登记号

• CAS号: 88889-14-9
• PubChem SID: 162249059
• PubChem CID: 23667962

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

分子性质

理化性质

• 溶解度: H2O: >20 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63
• 安全公开号: 36/37
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C30H45NO7P · Na

详细说明

Sigma Aldrich - F1308

Biochem/physiol Actions
Fosinopril is an angiotensin converting enzyme (ACE) inhibitor. Fosinopril is also known to inhibit the activity of the peptide transporter PEPT2.