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

• ChemBase编号: 341843
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ncccn1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CSc1ncccn1
• InChI: InChI=1S/C17H17FN4O2S/c18-13-4-1-3-12(7-13)9-22-10-14(8-16(22)24)21-15(23)11-25-17-19-5-2-6-20-17/h1-7,14H,8-11H2,(H,21,23)
• InChIKey: YOIBXYIKLYZGGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0508797
• LogD (pH = 7.4): 1.0509434
• Log P: 1.0509442
• 摩尔折射率: 93.3081 cm^3
• 极化性: 35.5116 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: 1.93
• LOG S: -3.24
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6