5-[(3S,4R)-3-carboxy-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 664842
• 分子式: C16H14FN3O5
• 平均质量: 347.2978632
• 单一同位素质量: 347.09174878
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C16H14FN3O5/c17-9-3-1-2-8(4-9)10-5-20(6-11(10)15(22)23)14(21)12-13(16(24)25)19-7-18-12/h1-4,7,10-11H,5-6H2,(H,18,19)(H,22,23)(H,24,25)/t10-,11+/m0/s1
• InChIKey: ZPYQXPKDSMTZGM-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2933013
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8498251
• LogD (pH = 7.4): -5.7563925
• Log P: 0.043234527
• 摩尔折射率: 83.0562 cm^3
• 极化性: 30.846897 Å^3
• 极化表面积: 123.59 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: 6
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 123.59 Å^2
• 可自由旋转的化学键: 4