N-ethyl-6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide

• ChemBase编号: 347676
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C(=O)NCC)cc1)CCc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c1-2-22-20(27)15-5-8-18(23-12-15)24-17-11-19(26)25(13-17)10-9-14-3-6-16(21)7-4-14/h3-8,12,17H,2,9-11,13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: LFIVXVUKHJQQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide
• 别名: N-ethyl-6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.637336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5344038
• LogD (pH = 7.4): 1.6516789
• Log P: 1.6534173
• 摩尔折射率: 102.8169 cm^3
• 极化性: 37.89956 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7