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

• ChemBase编号: 368112
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: s1c(C(=O)NCCN2CC(CC2)c2ccccc2)ccc1C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H20N2O3S/c21-17(15-6-7-16(24-15)18(22)23)19-9-11-20-10-8-14(12-20)13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,19,21)(H,22,23)
• InChIKey: RDRAZWDJZWAOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.057565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05524963
• LogD (pH = 7.4): -0.12944311
• Log P: -0.056707665
• 摩尔折射率: 94.09 cm^3
• 极化性: 35.565617 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6