3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 390703
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCc2cscc2)CCC1=O
• Canonical SMILES: O=C(NCc1cscc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2S/c20-16-3-1-14(2-4-16)11-19(9-6-18(24)22-19)8-5-17(23)21-12-15-7-10-25-13-15/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,23)(H,22,24)
• InChIKey: NBHIMXZKSUKTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.533
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4850683
• LogD (pH = 7.4): 2.4850683
• Log P: 2.4850686
• 摩尔折射率: 95.378 cm^3
• 极化性: 36.527233 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.91
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7