(2S,3S,4S,5R,6S)-6-[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 172407
• 分子式: C28H29ClN6O8
• 平均质量: 613.01826
• 单一同位素质量: 612.1735396
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O)Cl)CCCC)c1nn[nH]n1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)Cl
• InChI: InChI=1S/C28H29ClN6O8/c1-2-3-8-18-30-24(29)19(27(41)43-28-22(38)20(36)21(37)23(42-28)26(39)40)35(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)25-31-33-34-32-25/h4-7,9-12,20-23,28,36-38H,2-3,8,13H2,1H3,(H,39,40)(H,31,32,33,34)/t20-,21-,22+,23-,28-/m0/s1
• InChIKey: CESPMOKWUZJHJJ-BMILHVPESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-[2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: Losartan Carboxylic Acid Glucuronide; Losartan Carboxylic Acid Acyl-β-D-Glucuronide, 90%

登记号

• PubChem SID: 164228317
• PubChem CID: 71749843

理论计算性质

• Acid pKa: 3.152618
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 1.1828614
• LogD (pH = 7.4): -0.11052924
• Log P: 3.226027
• 摩尔折射率: 164.5885 cm^3
• 极化性: 60.133106 Å^3
• 极化表面积: 205.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Beige Solid
• 熔点: 178-181°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - L470515

A metabolite of Losartan (L470500).