(2S,3S,4S,5R,6S)-6-[(2S,4S)-4-cyclohexyl-1-{2-[(R)-[(1S)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 169447
• 分子式: C36H54NO13P
• 平均质量: 739.786621
• 单一同位素质量: 739.33327742
• SMILES: c1ccccc1CCCC[P@](=O)(CC(=O)N1[C@@H](C[C@H](C1)C1CCCCC1)C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O[C@H](OC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)O[C@H](C(C)C)O[P@@](=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O)C1CCCCC1)CCCCc1ccccc1
• InChI: InChI=1S/C36H54NO13P/c1-4-28(39)47-35(22(2)3)50-51(46,18-12-11-15-23-13-7-5-8-14-23)21-27(38)37-20-25(24-16-9-6-10-17-24)19-26(37)34(45)49-36-31(42)29(40)30(41)32(48-36)33(43)44/h5,7-8,13-14,22,24-26,29-32,35-36,40-42H,4,6,9-12,15-21H2,1-3H3,(H,43,44)/t25-,26+,29+,30+,31-,32+,35+,36+,51-/m1/s1
• InChIKey: XOPCQNUVMYZIGF-IFMOXKSWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-[(2S,4S)-4-cyclohexyl-1-{2-[(R)-[(1S)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-[(2S,4S)-4-cyclohexyl-1-{2-[(R)-(1S)-2-methyl-1-(propanoyloxy)propoxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: (4S)-4-Cyclohexyl-1-[[(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-L-proline β-D-Glucopyranuronosyl Ester; Fosinopril Acyl-β-D-Glucuronide

登记号

• PubChem SID: 162263579
• PubChem CID: 71316968

理论计算性质

• Acid pKa: 3.1942434
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 0.9418228
• LogD (pH = 7.4): -0.33621854
• Log P: 3.2318
• 摩尔折射率: 181.4182 cm^3
• 极化性: 73.31822 Å^3
• 极化表面积: 206.43 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 148-150°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - F727805

Potential Fosinopril (F727800) metabolite