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

• ChemBase编号: 353537
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)N(Cc2cscc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cscc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2S/c1-23(13-16-8-11-26-14-16)19(25)7-10-20(9-6-18(24)22-20)12-15-2-4-17(21)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: GNLIXEZQAXOKMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.614473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7087443
• LogD (pH = 7.4): 2.7087443
• Log P: 2.7087445
• 摩尔折射率: 100.2747 cm^3
• 极化性: 38.360683 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.53
• LOG S: -3.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7