N-(5-fluoro-2-methylphenyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide

• ChemBase编号: 462475
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: N1C(=O)CC[C@H]1C(=O)NCCC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)CCNC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C15H18FN3O3/c1-9-2-3-10(16)8-12(9)19-14(21)6-7-17-15(22)11-4-5-13(20)18-11/h2-3,8,11H,4-7H2,1H3,(H,17,22)(H,18,20)(H,19,21)/t11-/m0/s1
• InChIKey: GFLLMOHRDOJVHC-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide
• 别名: 5-oxo-L-prolyl-N~1~-(5-fluoro-2-methylphenyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.942208
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.33248362
• LogD (pH = 7.4): 0.3323746
• Log P: 0.33248502
• 摩尔折射率: 79.1256 cm^3
• 极化性: 29.48535 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.06
• LOG S: -2.7
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5