5-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 418651
• 分子式: C15H14N4O5
• 平均质量: 330.29546
• 单一同位素质量: 330.09641957
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C15H14N4O5/c20-13(11-12(15(23)24)18-7-17-11)19-5-8(9(6-19)14(21)22)10-3-1-2-4-16-10/h1-4,7-9H,5-6H2,(H,17,18)(H,21,22)(H,23,24)/t8-,9-/m1/s1
• InChIKey: NNUFKMRIJAGYKZ-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(3S*,4S*)-3-carboxy-4-pyridin-2-ylpyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2586925
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.162568
• LogD (pH = 7.4): -6.9571266
• Log P: -2.2672849
• 摩尔折射率: 80.208 cm^3
• 极化性: 30.217964 Å^3
• 极化表面积: 136.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.94
• LOG S: -0.82
• 极化表面积: 136.48 Å^2
• 可自由旋转的化学键: 4