N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-(naphthalen-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 220414
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(c3occc3)OC2)[C@@H]1O)Oc1c2c(ccc1)cccc2)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccco1)Oc1cccc2c1cccc2
• InChI: InChI=1S/C23H23NO7/c1-13(25)24-19-20(26)21-18(12-28-22(31-21)17-10-5-11-27-17)30-23(19)29-16-9-4-7-14-6-2-3-8-15(14)16/h2-11,18-23,26H,12H2,1H3,(H,24,25)/t18-,19-,20-,21-,22?,23-/m1/s1
• InChIKey: FYTGFTLKWMSTHB-NUVHBUHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-(naphthalen-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-(naphthalen-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164276324
• PubChem CID: 17572226

理论计算性质

• Acid pKa: 12.1238365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3283796
• LogD (pH = 7.4): 2.3283725
• Log P: 2.3283799
• 摩尔折射率: 107.0093 cm^3
• 极化性: 44.006065 Å^3
• 极化表面积: 99.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds