5-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}thiophene-2-carboxylic acid

• ChemBase编号: 493642
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C13H18N2O4S/c1-14(2)7-13(19)5-6-15(8-13)11(16)9-3-4-10(20-9)12(17)18/h3-4,19H,5-8H2,1-2H3,(H,17,18)
• InChIKey: IJLAWZMPSOOVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}thiophene-2-carboxylic acid
• 别名: 5-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}carbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2930238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5580885
• LogD (pH = 7.4): -2.5649707
• Log P: -2.5568182
• 摩尔折射率: 75.6276 cm^3
• 极化性: 28.614439 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.4
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4