5-[(3S)-3-acetamidopyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 594652
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H14N2O4S/c1-7(15)13-8-4-5-14(6-8)11(16)9-2-3-10(19-9)12(17)18/h2-3,8H,4-6H2,1H3,(H,13,15)(H,17,18)/t8-/m0/s1
• InChIKey: AROJQKVZJJERIM-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S)-3-acetamidopyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[(3S)-3-acetamidopyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-{[(3S)-3-(acetylamino)pyrrolidin-1-yl]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2930677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2452343
• LogD (pH = 7.4): -3.4833553
• Log P: -0.055793397
• 摩尔折射率: 68.8202 cm^3
• 极化性: 25.896774 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.18
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3