5-{[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 535480
• 分子式: C13H19N3O5
• 平均质量: 297.30706
• 单一同位素质量: 297.13247072
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)O
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C13H19N3O5/c1-2-3-7-4-16(5-8(7)11(17)18)6-9-10(12(19)20)15-13(21)14-9/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20)(H2,14,15,21)/t7-,8-/m1/s1
• InChIKey: WLTHHIUDZVIQNZ-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-{[(3S*,4S*)-3-carboxy-4-propylpyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.627013
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.5943565
• LogD (pH = 7.4): -5.968503
• Log P: -2.7848532
• 摩尔折射率: 74.04 cm^3
• 极化性: 28.041138 Å^3
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 2.85
• LOG S: -3.8
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 6