2-{2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-1-yl}acetic acid

• ChemBase编号: 246610
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: N1(C(=O)NC2(C1=O)c1c(CCC2)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCCc1c2cccc1
• InChI: InChI=1S/C14H14N2O4/c17-11(18)8-16-12(19)14(15-13(16)20)7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6H,3,5,7-8H2,(H,15,20)(H,17,18)
• InChIKey: LXXBNJDKFZOGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-1-yl}acetic acid
• IUPAC传统名: 2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-1-ylacetic acid
• 别名: (2,5-dioxo-3',4'-dihydro-1H,2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetic acid

登记号

• MDL号: MFCD06655330
• PubChem SID: 164302520
• PubChem CID: 4961958

理论计算性质

• Acid pKa: 3.752393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55533546
• LogD (pH = 7.4): -2.0908773
• Log P: 1.192852
• 摩尔折射率: 68.8616 cm^3
• 极化性: 26.53811 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

• 疏水性(logP): 0.219

产品相关信息

• 纯度: 95%