3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase编号: 597221
• 分子式: C23H28FN3O5S
• 平均质量: 477.5489232
• 单一同位素质量: 477.17337023
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)N
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCc2ccc(cc2)S(=O)(=O)N)CCC(=O)N1)F
• InChI: InChI=1S/C23H28FN3O5S/c1-32-18-4-7-20(24)17(14-18)15-23(12-9-22(29)27-23)11-8-21(28)26-13-10-16-2-5-19(6-3-16)33(25,30)31/h2-7,14H,8-13,15H2,1H3,(H,26,28)(H,27,29)(H2,25,30,31)
• InChIKey: DWERDUILEKYHLY-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-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.223472
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4416399
• LogD (pH = 7.4): 1.44107
• Log P: 1.4416473
• 摩尔折射率: 121.6483 cm^3
• 极化性: 47.561825 Å^3
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.59
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 9