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

• ChemBase编号: 193918
• 分子式: C17H22N2O8
• 平均质量: 382.36518
• 单一同位素质量: 382.13761567
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc([N+](=O)[O-])cc1)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)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H22N2O8/c1-9(20)18-13-14(21)15-12(8-24-17(2,3)27-15)26-16(13)25-11-6-4-10(5-7-11)19(22)23/h4-7,12-16,21H,8H2,1-3H3,(H,18,20)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: BAQKZBVEURTTFC-OXGONZEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249828
• PubChem CID: 11874639

理论计算性质

• Acid pKa: 11.788394
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.75598556
• LogD (pH = 7.4): 0.75597024
• Log P: 0.75598603
• 摩尔折射率: 90.8163 cm^3
• 极化性: 35.790455 Å^3
• 极化表面积: 132.07 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