ethyl 5-amino-1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-imidazole-4-carboxylate

• ChemBase编号: 195197
• 分子式: C14H21N3O6
• 平均质量: 327.33304
• 单一同位素质量: 327.14303541
• SMILES: n1([C@H]2C3C([C@H](O2)CO)OC(O3)(C)C)c(c(nc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1ncn(c1N)[C@@H]1O[C@@H](C2C1OC(O2)(C)C)CO
• InChI: InChI=1S/C14H21N3O6/c1-4-20-13(19)8-11(15)17(6-16-8)12-10-9(7(5-18)21-12)22-14(2,3)23-10/h6-7,9-10,12,18H,4-5,15H2,1-3H3/t7-,9?,10?,12-/m1/s1
• InChIKey: QNYWKJPANMXTCT-WDHXSWFYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-amino-1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-amino-1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]imidazole-4-carboxylate

登记号

• PubChem SID: 164251107
• PubChem CID: 16398521

理论计算性质

• Acid pKa: 14.583798
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.28185153
• LogD (pH = 7.4): 0.4509749
• Log P: 0.45374957
• 摩尔折射率: 78.1717 cm^3
• 极化性: 30.728817 Å^3
• 极化表面积: 118.06 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