N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 395754
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)CC(NC(=O)Cc2cnccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c23-18(11-16-7-4-9-20-13-16)21-17-12-19(24)22(14-17)10-8-15-5-2-1-3-6-15/h1-7,9,13,17H,8,10-12,14H2,(H,21,23)
• InChIKey: JANKRGQHRSWMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.303898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9857948
• LogD (pH = 7.4): 1.0656902
• Log P: 1.0668372
• 摩尔折射率: 91.396 cm^3
• 极化性: 35.440136 Å^3
• 极化表面积: 62.3 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: 1.86
• LOG S: -2.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6