1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 671647
• 分子式: C15H15N3O5
• 平均质量: 317.2967
• 单一同位素质量: 317.1011706
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(N2C(=O)CC(C2)C(=O)O)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H15N3O5/c1-16-8-13(20)18(15(16)23)11-4-2-3-10(6-11)17-7-9(14(21)22)5-12(17)19/h2-4,6,9H,5,7-8H2,1H3,(H,21,22)
• InChIKey: PVBCNNOWNLSFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.547735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5832167
• LogD (pH = 7.4): -3.9980524
• Log P: -0.63747853
• 摩尔折射率: 77.5772 cm^3
• 极化性: 29.711664 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.95
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 3