benzyl (3S,5S,6S)-3,4,5-trihydroxy-6-[(3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoyl)oxy]oxane-2-carboxylate

• ChemBase编号: 175028
• 分子式: C32H41NO9
• 平均质量: 583.66924
• 单一同位素质量: 583.2781319
• SMILES: C(C(NC(=O)[C@@H]1CC[C@H](CC1)C(C)C)C(=O)O[C@@H]1OC([C@H](C([C@H]1O)O)O)C(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: CC([C@@H]1CC[C@H](CC1)C(=O)NC(C(=O)O[C@@H]1OC(C(=O)OCc2ccccc2)[C@H](C([C@H]1O)O)O)Cc1ccccc1)C
• InChI: InChI=1S/C32H41NO9/c1-19(2)22-13-15-23(16-14-22)29(37)33-24(17-20-9-5-3-6-10-20)30(38)42-32-27(36)25(34)26(35)28(41-32)31(39)40-18-21-11-7-4-8-12-21/h3-12,19,22-28,32,34-36H,13-18H2,1-2H3,(H,33,37)/t22-,23-,24?,25?,26-,27-,28?,32-/m0/s1
• InChIKey: FETBIPXTQOAEAM-YOFVAGNESA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3S,5S,6S)-3,4,5-trihydroxy-6-[(3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoyl)oxy]oxane-2-carboxylate
• IUPAC传统名: benzyl (3S,5S,6S)-3,4,5-trihydroxy-6-[(3-phenyl-2-{[(1r,4r)-4-isopropylcyclohexyl]formamido}propanoyl)oxy]oxane-2-carboxylate
• 别名: N-[[trans-4-(1-Methylethyl)cyclohexyl]carbonyl]-D-phenylalanine β-D-Glucopyranuronic Acid Benzyl Ester; Nateglinide Acyl-β-D-glucuronide Benzyl Ester

登记号

• PubChem SID: 164230938
• PubChem CID: 71750957

理论计算性质

• Acid pKa: 11.896516
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.9511435
• LogD (pH = 7.4): 3.9511313
• Log P: 3.9511445
• 摩尔折射率: 151.1408 cm^3
• 极化性: 60.640316 Å^3
• 极化表面积: 151.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N379390

Intermediate in the production of Nateglinide metabolites