3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide

• ChemBase编号: 388356
• 分子式: C24H33FN2O4
• 平均质量: 432.5282232
• 单一同位素质量: 432.24243577
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NC(C(O)(CC=C)CC=C)C)CCC1=O
• Canonical SMILES: C=CCC(C(NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC)C)(CC=C)O
• InChI: InChI=1S/C24H33FN2O4/c1-5-11-24(30,12-6-2)17(3)26-21(28)9-13-23(14-10-22(29)27-23)16-18-7-8-19(31-4)15-20(18)25/h5-8,15,17,30H,1-2,9-14,16H2,3-4H3,(H,26,28)(H,27,29)
• InChIKey: UQERHUHPDSYXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.46906
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5723126
• LogD (pH = 7.4): 2.5723126
• Log P: 2.572313
• 摩尔折射率: 118.2291 cm^3
• 极化性: 45.652466 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -3.1
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 11