2-(5-acetylthiophen-3-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

• ChemBase编号: 436708
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(scc(c1)CC(=O)N[C@@H]1CN(Cc2ccccc2)CC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-9-16(13-24-18)10-19(23)20-17-7-8-21(12-17)11-15-5-3-2-4-6-15/h2-6,9,13,17H,7-8,10-12H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: JNOQPKYYRDOUJI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.749286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15154223
• LogD (pH = 7.4): 1.8077371
• Log P: 2.189576
• 摩尔折射率: 96.5755 cm^3
• 极化性: 37.21621 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.77
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6