benzyl N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

• ChemBase编号: 186833
• 分子式: C21H25NO7
• 平均质量: 403.4257
• 单一同位素质量: 403.16310215
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1OCc1ccccc1)CO)O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@H]1O[C@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H25NO7/c23-11-16-18(24)19(25)17(20(29-16)27-12-14-7-3-1-4-8-14)22-21(26)28-13-15-9-5-2-6-10-15/h1-10,16-20,23-25H,11-13H2,(H,22,26)/t16-,17-,18-,19-,20+/m1/s1
• InChIKey: AQXIHSHRFIPBLK-WAPOTWQKSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• IUPAC传统名: benzyl N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

登记号

• PubChem SID: 164242743
• PubChem CID: 7077692

理论计算性质

• Acid pKa: 12.75087
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.4907894
• LogD (pH = 7.4): 1.4907876
• Log P: 1.4907894
• 摩尔折射率: 102.6247 cm^3
• 极化性: 40.964558 Å^3
• 极化表面积: 117.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds