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

• ChemBase编号: 331062
• 分子式: C24H26F4N2O3
• 平均质量: 466.4684528
• 单一同位素质量: 466.18795558
• SMILES: C(c1ccc(cc1)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCc2ccc(cc2)C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C24H26F4N2O3/c1-33-19-7-4-17(20(25)14-19)15-23(12-9-22(32)30-23)11-8-21(31)29-13-10-16-2-5-18(6-3-16)24(26,27)28/h2-7,14H,8-13,15H2,1H3,(H,29,31)(H,30,32)
• InChIKey: RXHZSAHMAZFCFF-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-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.242971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7134647
• LogD (pH = 7.4): 3.7134645
• Log P: 3.713465
• 摩尔折射率: 115.4641 cm^3
• 极化性: 43.33986 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -4.75
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8