[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate

• ChemBase编号: 169658
• 分子式: C13H16N2O7
• 平均质量: 312.27534
• 单一同位素质量: 312.09575086
• SMILES: O1/C(=N/OC(=O)Nc2ccccc2)/[C@@H](C([C@@H](C1CO)O)O)O
• Canonical SMILES: OCC1O/C(=N/OC(=O)Nc2ccccc2)/[C@@H](C([C@@H]1O)O)O
• InChI: InChI=1S/C13H16N2O7/c16-6-8-9(17)10(18)11(19)12(21-8)15-22-13(20)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)/b15-12+/t8?,9-,10?,11+/m1/s1
• InChIKey: GPIOBIZYEXDBSE-OPVLAPPMSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate
• IUPAC传统名: [(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate
• 别名: PUGLU; O-(D-Glucopyranosylidene)amino N-Phenylcarbamate

登记号

• CAS号: 104012-84-2
• PubChem SID: 162263790
• PubChem CID: 45039349

理论计算性质

• Acid pKa: 11.897172
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.71826833
• LogD (pH = 7.4): -0.7182817
• Log P: -0.71826816
• 摩尔折射率: 73.1527 cm^3
• 极化性: 28.506332 Å^3
• 极化表面积: 140.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Foam

详细说明

Toronto Research Chemicals - G432000

A beta-Glucosidase inhibitor.

参考文献

• Miller, D.J., et al.: Development, 118, 1279 (1993)