N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 593074
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C1(=O)N(CC(C1)NC(=O)Cc1cscc1)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1cscc1)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c22-18(11-16-8-10-24-14-16)20-17-12-19(23)21(13-17)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,17H,4,7,9,11-13H2,(H,20,22)
• InChIKey: HPFYTEAVVIVDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.436773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.50952
• LogD (pH = 7.4): 2.5095203
• Log P: 2.5095203
• 摩尔折射率: 95.2597 cm^3
• 极化性: 36.833736 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7