N-{1-[(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-oxo-1,2-dihydropyrimidin-4-yl}benzamide

• ChemBase编号: 215416
• 分子式: C28H43N3O7Si2
• 平均质量: 589.82792
• 单一同位素质量: 589.2639538
• 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)nc(cc1)NC(=O)c1ccccc1
• Canonical SMILES: O[C@@H]1[C@@H]2O[Si](O[Si](OC[C@H]2O[C@H]1n1ccc(nc1=O)NC(=O)c1ccccc1)(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C28H43N3O7Si2/c1-17(2)39(18(3)4)35-16-22-25(37-40(38-39,19(5)6)20(7)8)24(32)27(36-22)31-15-14-23(30-28(31)34)29-26(33)21-12-10-9-11-13-21/h9-15,17-20,22,24-25,27,32H,16H2,1-8H3,(H,29,30,33,34)/t22-,24-,25-,27-/m1/s1
• InChIKey: NFIAUHQTSCWVMS-LYPBTDJXSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(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-oxo-1,2-dihydropyrimidin-4-yl}benzamide
• IUPAC传统名: N-{1-[(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]-2-oxopyrimidin-4-yl}benzamide

登记号

• PubChem SID: 164271326
• PubChem CID: 10054127

理论计算性质

• Acid pKa: 12.537081
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.6756
• LogD (pH = 7.4): 4.6755967
• Log P: 4.6756
• 摩尔折射率: 143.3689 cm^3
• 极化性: 60.67994 Å^3
• 极化表面积: 118.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds