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

• ChemBase编号: 185012
• 分子式: C36H37N3O8
• 平均质量: 639.69428
• 单一同位素质量: 639.25806516
• 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(cc1)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)c1ccc3c(c1)cccc3)C)O[C@H](OC2)c1ccccc1
• InChI: InChI=1S/C36H37N3O8/c1-22(33(41)38-39-34(42)28-18-17-25-13-9-10-16-27(25)19-28)45-32-30(37-23(2)40)36(43-20-24-11-5-3-6-12-24)46-29-21-44-35(47-31(29)32)26-14-7-4-8-15-26/h3-19,22,29-32,35-36H,20-21H2,1-2H3,(H,37,40)(H,38,41)(H,39,42)/t22?,29-,30-,31-,32-,35+,36+/m1/s1
• InChIKey: HVOBNXMVASDBRD-FHFJNYSMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240922
• PubChem CID: 16396155

理论计算性质

• Acid pKa: 9.867071
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.449221
• LogD (pH = 7.4): 4.4479275
• Log P: 4.449238
• 摩尔折射率: 170.4106 cm^3
• 极化性: 68.2087 Å^3
• 极化表面积: 133.45 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