2-{4,6-dimethyl-2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}propanoic acid

• ChemBase编号: 191518
• 分子式: C9H14N4O4
• 平均质量: 242.23186
• 单一同位素质量: 242.10150495
• SMILES: N1(C2N(C(=O)N(C2NC1=O)C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=O)NC2C1N(C)C(=O)N2C)C
• InChI: InChI=1S/C9H14N4O4/c1-4(7(14)15)13-6-5(10-8(13)16)11(2)9(17)12(6)3/h4-6H,1-3H3,(H,10,16)(H,14,15)
• InChIKey: RLNSBVREPRFTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,6-dimethyl-2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}propanoic acid
• IUPAC传统名: 2-{4,6-dimethyl-2,5-dioxo-dihydro-3H-imidazo[4,5-d]imidazolidin-1-yl}propanoic acid

登记号

• PubChem SID: 164247428
• PubChem CID: 4322129

理论计算性质

• Acid pKa: 3.6867776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7895868
• LogD (pH = 7.4): -4.2887635
• Log P: -0.9780064
• 摩尔折射率: 54.7088 cm^3
• 极化性: 21.323715 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds