5-{1-[2-(phenylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 698741
• 分子式: C17H18N2O2S2
• 平均质量: 346.46702
• 单一同位素质量: 346.08096983
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CSc1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CSc1ccccc1
• InChI: InChI=1S/C17H18N2O2S2/c18-17(21)15-9-8-14(23-15)13-7-4-10-19(13)16(20)11-22-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,18,21)
• InChIKey: ZAQBLFQLFAMSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(phenylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(phenylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(phenylthio)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490518
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4945207
• LogD (pH = 7.4): 2.494521
• Log P: 2.4945207
• 摩尔折射率: 94.2409 cm^3
• 极化性: 36.0114 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.37
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5