1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 704748
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C16H19N3O4/c1-10-4-5-11(9-13(10)19-8-6-17-16(19)23)14(20)18-7-2-3-12(18)15(21)22/h4-5,9,12H,2-3,6-8H2,1H3,(H,17,23)(H,21,22)
• InChIKey: XJCACUVIXXSDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• 别名: 1-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]proline

理论计算性质

JChem

• Acid pKa: 3.452195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3368131
• LogD (pH = 7.4): -2.688343
• Log P: 0.7007787
• 摩尔折射率: 82.9252 cm^3
• 极化性: 31.135542 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.77
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3