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

• ChemBase编号: 563956
• 分子式: C14H20N2O6S
• 平均质量: 344.3834
• 单一同位素质量: 344.10420737
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)O)C)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)c1ccc(n1C)C(=O)O
• InChI: InChI=1S/C14H20N2O6S/c1-3-4-9-7-16(8-10(9)13(17)18)23(21,22)12-6-5-11(14(19)20)15(12)2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1
• InChIKey: HBDGVRVKQJICQA-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-ylsulfonyl]-1-methylpyrrole-2-carboxylic acid
• 别名: 5-{[(3S*,4S*)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1244607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8197856
• LogD (pH = 7.4): -5.6078057
• Log P: 1.0356236
• 摩尔折射率: 81.3523 cm^3
• 极化性: 32.13537 Å^3
• 极化表面积: 116.91 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: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.2
• 极化表面积: 116.91 Å^2
• 可自由旋转的化学键: 5