2-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase编号: 182930
• 分子式: C20H37N3O7Si2
• 平均质量: 487.69468
• 单一同位素质量: 487.2170036
• SMILES: n1([C@H]2[C@@H]([C@@H]3O[Si](O[Si](OC[C@H]3O2)(C(C)C)C(C)C)(C(C)C)C(C)C)O)c(=O)[nH]c(=O)cn1
• Canonical SMILES: O[C@@H]1[C@@H]2O[Si](O[Si](OC[C@H]2O[C@H]1n1ncc(=O)[nH]c1=O)(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C20H37N3O7Si2/c1-11(2)31(12(3)4)27-10-15-18(29-32(30-31,13(5)6)14(7)8)17(25)19(28-15)23-20(26)22-16(24)9-21-23/h9,11-15,17-19,25H,10H2,1-8H3,(H,22,24,26)/t15-,17-,18-,19-/m1/s1
• InChIKey: QDDZYKQFTBFTMS-NXWXRZEISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC传统名: 2-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetraisopropyl-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4H-1,2,4-triazine-3,5-dione

登记号

• PubChem SID: 164238840
• PubChem CID: 14582566

理论计算性质

• Acid pKa: 7.7811613
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.7784493
• LogD (pH = 7.4): 2.6310105
• Log P: 2.7807
• 摩尔折射率: 109.328 cm^3
• 极化性: 47.96408 Å^3
• 极化表面积: 118.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds