N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 773865
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCc1ccccc1F
• InChI: InChI=1S/C19H20FN3O2/c20-17-4-2-1-3-15(17)7-10-22-19(25)16-11-18(24)23(13-16)12-14-5-8-21-9-6-14/h1-6,8-9,16H,7,10-13H2,(H,22,25)
• InChIKey: CBRFQJUJMMOTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.730843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99248534
• LogD (pH = 7.4): 1.1004695
• Log P: 1.1020892
• 摩尔折射率: 91.9991 cm^3
• 极化性: 35.117767 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: 0.61
• LOG S: -0.91
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6