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

• ChemBase编号: 779444
• 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(CC)C)CC)CC(=O)N
• Canonical SMILES: CCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)CC(=O)N)C
• InChI: InChI=1S/C15H26N4O3/c1-4-11(3)17-8-6-15(7-9-17)13(21)18(10-12(16)20)14(22)19(15)5-2/h11H,4-10H2,1-3H3,(H2,16,20)
• InChIKey: QNIHKFIWOUVPJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.690109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7939994
• LogD (pH = 7.4): -2.465263
• Log P: -0.42416105
• 摩尔折射率: 82.6772 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: 0.26
• LOG S: -1.03
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3