N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-yl)acetamide

• ChemBase编号: 552811
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1ccccn1)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O2/c19-14-6-4-13(5-7-14)11-22-12-16(10-18(22)24)21-17(23)9-15-3-1-2-8-20-15/h1-8,16H,9-12H2,(H,21,23)
• InChIKey: BAAJAXBWICNSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-yl)acetamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.462341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2794791
• LogD (pH = 7.4): 1.3063735
• Log P: 1.3067282
• 摩尔折射率: 86.4854 cm^3
• 极化性: 33.283222 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5