ethyl 2-{1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 651049
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: N1C(=O)N(C2(C1=O)CCN(c1nc(co1)C(=O)OCC)CC2)CC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)C(=O)NC(=O)N2CC
• InChI: InChI=1S/C15H20N4O5/c1-3-19-13(22)17-12(21)15(19)5-7-18(8-6-15)14-16-10(9-24-14)11(20)23-4-2/h9H,3-8H2,1-2H3,(H,17,21,22)
• InChIKey: FDAHFJZAFBPLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64860886
• LogD (pH = 7.4): 0.64823455
• Log P: 0.44861367
• 摩尔折射率: 83.2654 cm^3
• 极化性: 31.458984 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.12
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5