(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate

• ChemBase编号: 44456
• 分子式: C21H35N3O7
• 平均质量: 441.5185
• 单一同位素质量: 441.24750048
• SMILES: N1(C(=O)[C@@H](N[C@H](C(=O)O)CCc2ccccc2)CCCCN)[C@H](C(=O)O)CCC1.O.O
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1.O.O
• InChI: InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1
• InChIKey: CZRQXSDBMCMPNJ-ZUIPZQNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate
• IUPAC传统名: lisinopril dihydrate
• 别名: Lisinopril; (S)-1-[N2-(1-carboxy-3-phenylpropyl)-lysyl-proline dihydrate; MK-521; Lisinopril

登记号

• CAS号: 83915-83-7
• EC号: 278-488-1
• MDL号: MFCD01698825
• PubChem SID: 162049219
• PubChem CID: 5362118

理论计算性质

• Acid pKa: 3.1725657
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.1054642
• LogD (pH = 7.4): -3.1834292
• Log P: -3.1026032
• 摩尔折射率: 107.3691 cm^3
• 极化性: 42.540714 Å^3
• 极化表面积: 132.96 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: DMSO: ~6.5 mg/mL (with heating and sonicating); H2O: ≥10 mg/mL
• 外观: white solid

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: TW3589990
• 德国WGK号: 2; 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... ACE(1636)

产品相关信息

• 纯度: >95%; ≥98% (HPLC)
• 级别: certified reference material
• 包装: pkg of 1 g
• Pharmacopeia Traceability: traceable to BP 695; traceable to PhEur L0702000; traceable to USP 1368609
• Empirical Formula (Hill Notation): C21H31O5N3 · 2H2O

详细说明

Sigma Aldrich - L6292

Biochem/physiol Actions
Angiotensin converting enzyme (ACE) inhibitor.

Sigma Aldrich - PHR1143

Biochem/physiol Actions
Angiotensin converting enzyme (ACE) inhibitor.
General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.