4-(dimethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide

• ChemBase编号: 779375
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCCC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H24FN3O2/c1-20(2)8-4-7-16(22)19-15-10-17(23)21(12-15)11-13-5-3-6-14(18)9-13/h3,5-6,9,15H,4,7-8,10-12H2,1-2H3,(H,19,22)
• InChIKey: KOTGUPSVLNPVST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.691849
• LogD (pH = 7.4): -1.5063349
• Log P: 0.7213829
• 摩尔折射率: 87.1758 cm^3
• 极化性: 33.476185 Å^3
• 极化表面积: 52.65 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: 2.27
• LOG S: -1.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6