3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide

• ChemBase编号: 392799
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N(CC(c2ccccc2)O)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N(CC(c1ccccc1)O)C)F
• InChI: InChI=1S/C24H29FN2O4/c1-27(16-21(28)17-6-4-3-5-7-17)23(30)11-13-24(12-10-22(29)26-24)15-18-14-19(31-2)8-9-20(18)25/h3-9,14,21,28H,10-13,15-16H2,1-2H3,(H,26,29)
• InChIKey: AXCLSLQJVVPSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.409309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1402962
• LogD (pH = 7.4): 2.140296
• Log P: 2.1402965
• 摩尔折射率: 115.5946 cm^3
• 极化性: 44.67939 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.75
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8