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

• ChemBase编号: 219425
• 分子式: C17H22ClNO6
• 平均质量: 371.81268
• 单一同位素质量: 371.11356511
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1c(Cl)cccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccccc1Cl
• InChI: InChI=1S/C17H22ClNO6/c1-9(20)19-13-14(21)15-12(8-22-17(2,3)25-15)24-16(13)23-11-7-5-4-6-10(11)18/h4-7,12-16,21H,8H2,1-3H3,(H,19,20)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: YPELKAVYIVSDQP-OXGONZEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275335
• PubChem CID: 16409329

理论计算性质

• Acid pKa: 11.701168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.420046
• LogD (pH = 7.4): 1.4200273
• Log P: 1.4200464
• 摩尔折射率: 88.2964 cm^3
• 极化性: 35.73939 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 3
• 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