2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 241222
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: N1(C(=O)NC2(C1=O)CC(CC(C2)C)C)CC(=O)O
• Canonical SMILES: CC1CC(C)CC2(C1)NC(=O)N(C2=O)CC(=O)O
• InChI: InChI=1S/C12H18N2O4/c1-7-3-8(2)5-12(4-7)10(17)14(6-9(15)16)11(18)13-12/h7-8H,3-6H2,1-2H3,(H,13,18)(H,15,16)
• InChIKey: NFEWOXHSNQUNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: 2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid

登记号

• MDL号: MFCD20600336
• PubChem SID: 164297132
• PubChem CID: 64752421

理论计算性质

• Acid pKa: 3.913282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7400014
• LogD (pH = 7.4): -2.3538134
• Log P: 0.8528948
• 摩尔折射率: 62.1786 cm^3
• 极化性: 24.429188 Å^3
• 极化表面积: 86.71 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: 259 - 261°C
• 疏水性(logP): 1.835

产品相关信息

• 纯度: 95%