2-{1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 18881
• 分子式: C11H16N2O4
• 平均质量: 240.25574
• 单一同位素质量: 240.111007
• SMILES: N1(C(=O)N(C2(C1=O)CCCCC2)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)N(C2(C1=O)CCCCC2)C
• InChI: InChI=1S/C11H16N2O4/c1-12-10(17)13(7-8(14)15)9(16)11(12)5-3-2-4-6-11/h2-7H2,1H3,(H,14,15)
• InChIKey: XKEJSMNMNFCNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: (1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid; (1-Methyl-2,4-dioxo-1,3-diaza-spiro[4.5]dec-3-yl)-acetic acid; 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetic acid

登记号

• MDL号: MFCD06655361
• PubChem SID: 160982188
• PubChem CID: 4961981

理论计算性质

• Acid pKa: 3.840433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1606219
• LogD (pH = 7.4): -2.7408137
• Log P: 0.50253266
• 摩尔折射率: 57.9781 cm^3
• 极化性: 22.60945 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 220 - 222°C
• 疏水性(logP): 1.175

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%