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

• ChemBase编号: 192243
• 分子式: C36H37N3O9
• 平均质量: 655.69368
• 单一同位素质量: 655.25297978
• 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)c1cc2c(cc1O)cccc2)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)c1cc3ccccc3cc1O)C)O[C@H](OC2)c1ccccc1
• InChI: InChI=1S/C36H37N3O9/c1-21(33(42)38-39-34(43)27-17-25-15-9-10-16-26(25)18-28(27)41)46-32-30(37-22(2)40)36(44-19-23-11-5-3-6-12-23)47-29-20-45-35(48-31(29)32)24-13-7-4-8-14-24/h3-18,21,29-32,35-36,41H,19-20H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)/t21?,29-,30-,31-,32-,35+,36+/m1/s1
• InChIKey: CMHHRFSWQRSAFV-HQEZTJQPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4aR,6S,7R,8R,8aS)-6-(benzyloxy)-8-({1-[(3-hydroxynaphthalen-2-yl)formohydrazido]-1-oxopropan-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-[(3-hydroxynaphthalen-2-yl)formohydrazido]-1-oxopropan-2-yl}oxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164248153
• PubChem CID: 16397812

理论计算性质

• Acid pKa: 7.867008
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 4.7938275
• LogD (pH = 7.4): 4.6691465
• Log P: 4.7956724
• 摩尔折射率: 172.3915 cm^3
• 极化性: 68.82982 Å^3
• 极化表面积: 153.68 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