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

• ChemBase编号: 397142
• 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)Cc1cnccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C18H18FN3O2/c19-15-5-1-3-14(7-15)11-22-12-16(9-18(22)24)21-17(23)8-13-4-2-6-20-10-13/h1-7,10,16H,8-9,11-12H2,(H,21,23)
• InChIKey: KFQZOLOODCOONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.481532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8398355
• LogD (pH = 7.4): 0.91973084
• Log P: 0.9208779
• 摩尔折射率: 86.8574 cm^3
• 极化性: 33.28254 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: -2.89
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5