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

• ChemBase编号: 439031
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C17H17N3O5/c1-9-4-2-3-5-10(9)11-6-20(7-12(11)16(22)23)15(21)13-14(17(24)25)19-8-18-13/h2-5,8,11-12H,6-7H2,1H3,(H,18,19)(H,22,23)(H,24,25)/t11-,12+/m0/s1
• InChIKey: LYBJCUIWWSDCKI-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3003473
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3480043
• LogD (pH = 7.4): -5.318235
• Log P: 0.43493983
• 摩尔折射率: 87.881 cm^3
• 极化性: 32.803333 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: 1.01
• LOG S: -2.57
• 极化表面积: 123.59 Å^2
• 可自由旋转的化学键: 4