3-cyano-5-fluoro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide

• ChemBase编号: 669564
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: N1(C(=O)CC(NC(=O)c2cc(C#N)cc(c2)F)C1)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H15F2N3O2/c20-15-3-1-12(2-4-15)10-24-11-17(8-18(24)25)23-19(26)14-5-13(9-22)6-16(21)7-14/h1-7,17H,8,10-11H2,(H,23,26)
• InChIKey: CDPDZFHKLJDCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• 别名: 3-cyano-5-fluoro-N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.880349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.157183
• LogD (pH = 7.4): 2.157183
• Log P: 2.157183
• 摩尔折射率: 90.9009 cm^3
• 极化性: 33.697105 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.35
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 4