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

• ChemBase编号: 511492
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C17H17N3O6/c1-26-12-5-3-2-4-9(12)10-6-20(7-11(10)16(22)23)15(21)13-14(17(24)25)19-8-18-13/h2-5,8,10-11H,6-7H2,1H3,(H,18,19)(H,22,23)(H,24,25)/t10-,11+/m0/s1
• InChIKey: FWQSJVJJAAIGLV-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2871628
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.21908
• LogD (pH = 7.4): -6.0845766
• Log P: -0.27277318
• 摩尔折射率: 89.303 cm^3
• 极化性: 33.60804 Å^3
• 极化表面积: 132.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 132.82 Å^2
• 可自由旋转的化学键: 5