N-{4-[({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]phenyl}acetamide

• ChemBase编号: 493096
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)CC(C1)NCc1ccc(NC(=O)C)cc1)Cc1cc(F)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22FN3O2/c1-14(25)23-18-7-5-15(6-8-18)11-22-19-10-20(26)24(13-19)12-16-3-2-4-17(21)9-16/h2-9,19,22H,10-13H2,1H3,(H,23,25)
• InChIKey: YOBAXNCKOLUSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]phenyl}acetamide
• 别名: N-[4-({[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9399487
• LogD (pH = 7.4): 0.72613215
• Log P: 1.8801278
• 摩尔折射率: 99.0988 cm^3
• 极化性: 37.51085 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6