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

• ChemBase编号: 194080
• 分子式: C21H31NO6
• 平均质量: 393.47394
• 单一同位素质量: 393.21513772
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(C(C)(C)C)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)C(C)(C)C
• InChI: InChI=1S/C21H31NO6/c1-12(23)22-16-17(24)18-15(11-25-21(5,6)28-18)27-19(16)26-14-9-7-13(8-10-14)20(2,3)4/h7-10,15-19,24H,11H2,1-6H3,(H,22,23)/t15-,16-,17-,18-,19-/m1/s1
• InChIKey: PLPUKIFTXSQEBS-FVVUREQNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6S,7R,8R,8aS)-6-(4-tert-butylphenoxy)-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-(4-tert-butylphenoxy)-8-hydroxy-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164249990
• PubChem CID: 11874662

理论计算性质

• Acid pKa: 12.542545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3610578
• LogD (pH = 7.4): 2.3610554
• Log P: 2.361058
• 摩尔折射率: 102.1575 cm^3
• 极化性: 41.038723 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