1-benzyl 2-[6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 181867
• 分子式: C25H29N3O9
• 平均质量: 515.51246
• 单一同位素质量: 515.19037952
• SMILES: n1(C2C3C(C(O2)COC(=O)C2N(C(=O)OCc4ccccc4)CCC2)OC(O3)(C)C)c(=O)[nH]c(=O)cc1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)OCC1OC(C2C1OC(O2)(C)C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C25H29N3O9/c1-25(2)36-19-17(35-21(20(19)37-25)28-12-10-18(29)26-23(28)31)14-33-22(30)16-9-6-11-27(16)24(32)34-13-15-7-4-3-5-8-15/h3-5,7-8,10,12,16-17,19-21H,6,9,11,13-14H2,1-2H3,(H,26,29,31)
• InChIKey: NCRHFKAHKVXKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl 2-[6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-benzyl 2-[6-(2,4-dioxo-3H-pyrimidin-1-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl pyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164237777
• PubChem CID: 3708953

理论计算性质

• Acid pKa: 9.70133
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8081917
• LogD (pH = 7.4): 1.8060789
• Log P: 1.8082187
• 摩尔折射率: 125.1468 cm^3
• 极化性: 49.529053 Å^3
• 极化表面积: 132.94 Å^2
• 可自由旋转的化学键: 8
• 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