(2R,3R,4R,5R)-4-(acetyloxy)-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-2-[(triphenylmethoxy)methyl]oxolan-3-yl acetate

• ChemBase编号: 181076
• 分子式: C31H29N3O8
• 平均质量: 571.57726
• 单一同位素质量: 571.1954649
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)C)OC(=O)C)c(=O)[nH]c(=O)cn1
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]([C@@H]1OC(=O)C)n1ncc(=O)[nH]c1=O
• InChI: InChI=1S/C31H29N3O8/c1-20(35)40-27-25(42-29(28(27)41-21(2)36)34-30(38)33-26(37)18-32-34)19-39-31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-18,25,27-29H,19H2,1-2H3,(H,33,37,38)/t25-,27-,28-,29-/m1/s1
• InChIKey: DTIOOVBYGKQQLB-YXINZVNLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-4-(acetyloxy)-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-2-[(triphenylmethoxy)methyl]oxolan-3-yl acetate
• IUPAC传统名: (2R,3R,4R,5R)-4-(acetyloxy)-5-(3,5-dioxo-4H-1,2,4-triazin-2-yl)-2-[(triphenylmethoxy)methyl]oxolan-3-yl acetate

登记号

• PubChem SID: 164236986
• PubChem CID: 16395122

理论计算性质

• Acid pKa: 7.7811084
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2880855
• LogD (pH = 7.4): 4.1413774
• Log P: 4.290327
• 摩尔折射率: 148.7226 cm^3
• 极化性: 58.103127 Å^3
• 极化表面积: 132.83 Å^2
• 可自由旋转的化学键: 11
• 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