2-[8-(2,2-dimethylpropyl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 513478
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CC(=O)N
• InChI: InChI=1S/C16H28N4O3/c1-5-20-14(23)19(10-12(17)21)13(22)16(20)6-8-18(9-7-16)11-15(2,3)4/h5-11H2,1-4H3,(H2,17,21)
• InChIKey: KWLOXROKZBWOHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.449449
• LogD (pH = 7.4): -2.0758798
• Log P: -0.09776238
• 摩尔折射率: 87.1281 cm^3
• 极化性: 33.9347 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.07
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4