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

• ChemBase编号: 394924
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C)CC(=O)N)C
• InChI: InChI=1S/C15H26N4O3/c1-11(2)4-7-19-14(22)18(10-12(16)20)13(21)15(19)5-8-17(3)9-6-15/h11H,4-10H2,1-3H3,(H2,16,20)
• InChIKey: MVWBVLOYUARHTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.982412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.461392
• LogD (pH = 7.4): -1.7442162
• Log P: -0.46595624
• 摩尔折射率: 82.6594 cm^3
• 极化性: 32.102024 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: 0.18
• LOG S: -0.95
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4