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

• ChemBase编号: 642880
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1nccnc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)CCc1cnccn1
• InChI: InChI=1S/C18H19FN4O2/c19-14-3-1-13(2-4-14)11-23-12-16(9-18(23)25)22-17(24)6-5-15-10-20-7-8-21-15/h1-4,7-8,10,16H,5-6,9,11-12H2,(H,22,24)
• InChIKey: DWYYGXWEALQDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021685548
• LogD (pH = 7.4): 0.021689976
• Log P: 0.021690072
• 摩尔折射率: 88.8777 cm^3
• 极化性: 34.254864 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.79
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6