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

• ChemBase编号: 219463
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1cc2c(cc1)cccc2)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@H](Oc2ccc3c(c2)cccc3)O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-15(27)26-21-22(28)23-20(14-29-24(32-23)17-8-3-2-4-9-17)31-25(21)30-19-12-11-16-7-5-6-10-18(16)13-19/h2-13,20-25,28H,14H2,1H3,(H,26,27)/t20-,21-,22-,23-,24?,25-/m1/s1
• InChIKey: XCMZMJFBJIDKSB-FABXSMRLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275373
• PubChem CID: 16409368

理论计算性质

• Acid pKa: 12.452696
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.268133
• LogD (pH = 7.4): 3.2681298
• Log P: 3.2681332
• 摩尔折射率: 114.6184 cm^3
• 极化性: 47.10912 Å^3
• 极化表面积: 86.25 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