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

• ChemBase编号: 380371
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)N(Cc2ccccc2)CCO)CCC1=O
• Canonical SMILES: OCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C23H27FN2O3/c24-20-8-6-18(7-9-20)16-23(12-10-21(28)25-23)13-11-22(29)26(14-15-27)17-19-4-2-1-3-5-19/h1-9,27H,10-17H2,(H,25,28)
• InChIKey: PMRXQFAHVSLDAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2382004
• LogD (pH = 7.4): 2.2382004
• Log P: 2.2382007
• 摩尔折射率: 109.4612 cm^3
• 极化性: 42.148396 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -2.41
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9