(3R,4S,5S,6S)-6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl 2-butyl-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylate

• ChemBase编号: 179337
• 分子式: C54H49ClN6O8
• 平均质量: 945.45526
• 单一同位素质量: 944.33004024
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C(=O)OC1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OCc1ccccc1)O)O)O)Cl)CCCC)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC1O[C@@H](C(=O)OCc2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O)Cl
• InChI: InChI=1S/C54H49ClN6O8/c1-2-3-28-43-56-49(55)44(51(65)69-53-47(64)45(62)46(63)48(68-53)52(66)67-34-36-18-8-4-9-19-36)60(43)33-35-29-31-37(32-30-35)41-26-16-17-27-42(41)50-57-58-59-61(50)54(38-20-10-5-11-21-38,39-22-12-6-13-23-39)40-24-14-7-15-25-40/h4-27,29-32,45-48,53,62-64H,2-3,28,33-34H2,1H3/t45-,46-,47+,48-,53?/m0/s1
• InChIKey: ADKBBGHZIBIFJW-COOCSIPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6S)-6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl 2-butyl-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylate
• IUPAC传统名: (3R,4S,5S,6S)-6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl 2-butyl-5-chloro-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]imidazole-4-carboxylate
• 别名: 2-Butyl-4-chloro-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-β-D-glucuronic Acid Methyl Ester; N-Trityl Losartan β-D-glucuronic Acid Methyl Ester(N1, N2 mixture)

登记号

• PubChem SID: 164235247
• PubChem CID: 71752869

理论计算性质

• Acid pKa: 12.161538
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): 10.248067
• LogD (pH = 7.4): 10.248446
• Log P: 10.248459
• 摩尔折射率: 284.2364 cm^3
• 极化性: 102.206955 Å^3
• 极化表面积: 183.94 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: Dichloromethane; Dimethylformamide; Methanol
• 外观: Yellow Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T888920

Intermediate in the preparation of Losartan metabolites and impurities.