N-[(2S,4aR,6S,7R,8R,8aS)-6-(benzyloxy)-8-{[1-oxo-1-(pyridin-3-ylformohydrazido)propan-2-yl]oxy}-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 183291
• 分子式: C31H34N4O8
• 平均质量: 590.62366
• 单一同位素质量: 590.23766407
• SMILES: [C@H]1([C@H]([C@H](O[C@H]2[C@H]1O[C@H](OC2)c1ccccc1)OCc1ccccc1)NC(=O)C)OC(C(=O)NNC(=O)c1cnccc1)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1OC(C(=O)NNC(=O)c1cccnc1)C)O[C@H](OC2)c1ccccc1
• InChI: InChI=1S/C31H34N4O8/c1-19(28(37)34-35-29(38)23-14-9-15-32-16-23)41-27-25(33-20(2)36)31(39-17-21-10-5-3-6-11-21)42-24-18-40-30(43-26(24)27)22-12-7-4-8-13-22/h3-16,19,24-27,30-31H,17-18H2,1-2H3,(H,33,36)(H,34,37)(H,35,38)/t19?,24-,25-,26-,27-,30+,31+/m1/s1
• InChIKey: YVKYRDSTHRCSAH-FKMFZCFISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4aR,6S,7R,8R,8aS)-6-(benzyloxy)-8-{[1-oxo-1-(pyridin-3-ylformohydrazido)propan-2-yl]oxy}-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(2S,4aR,6S,7R,8R,8aS)-6-(benzyloxy)-8-{[1-oxo-1-(pyridin-3-ylformohydrazido)propan-2-yl]oxy}-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164239201
• PubChem CID: 16395662

理论计算性质

• Acid pKa: 9.565083
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 2.2377367
• LogD (pH = 7.4): 2.2394123
• Log P: 2.2420886
• 摩尔折射率: 151.8035 cm^3
• 极化性: 59.88526 Å^3
• 极化表面积: 146.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds