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

• ChemBase编号: 821739
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ncccc1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)CSc1ccccn1
• InChI: InChI=1S/C19H20FN3O2S/c20-15-6-4-14(5-7-15)8-10-23-12-16(11-19(23)25)22-17(24)13-26-18-3-1-2-9-21-18/h1-7,9,16H,8,10-13H2,(H,22,24)
• InChIKey: SGOUTXUAFWOYIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.638087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.958267
• LogD (pH = 7.4): 1.9610789
• Log P: 1.9611149
• 摩尔折射率: 99.6094 cm^3
• 极化性: 38.187927 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.42
• LOG S: -4.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7