5-{[2-(1-benzylpyrrolidin-3-yl)ethyl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 585397
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: s1c(C(=O)NCCC2CN(Cc3ccccc3)CC2)ccc1C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c22-18(16-6-7-17(25-16)19(23)24)20-10-8-15-9-11-21(13-15)12-14-4-2-1-3-5-14/h1-7,15H,8-13H2,(H,20,22)(H,23,24)
• InChIKey: NNIRNQOQACNQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1-benzylpyrrolidin-3-yl)ethyl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(1-benzylpyrrolidin-3-yl)ethyl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-({[2-(1-benzylpyrrolidin-3-yl)ethyl]amino}carbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.293965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2293487
• LogD (pH = 7.4): 0.22893962
• Log P: 0.23080346
• 摩尔折射率: 98.845 cm^3
• 极化性: 37.47501 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.16
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7