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

• ChemBase编号: 766930
• 分子式: C13H15FN2O3
• 平均质量: 266.2682032
• 单一同位素质量: 266.10667057
• SMILES: N1(C(=O)CC(C1)NC(=O)CO)Cc1cc(F)ccc1
• Canonical SMILES: OCC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C13H15FN2O3/c14-10-3-1-2-9(4-10)6-16-7-11(5-13(16)19)15-12(18)8-17/h1-4,11,17H,5-8H2,(H,15,18)
• InChIKey: DKSUFWHZYKGXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-hydroxyacetamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-hydroxyacetamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.898103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.51303756
• LogD (pH = 7.4): -0.5130388
• Log P: -0.51303756
• 摩尔折射率: 65.9946 cm^3
• 极化性: 25.293327 Å^3
• 极化表面积: 69.64 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: 2
• Log P: -0.4
• LOG S: -2.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4