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

• ChemBase编号: 353549
• 分子式: C24H26F4N2O3
• 平均质量: 466.4684528
• 单一同位素质量: 466.18795558
• SMILES: C(c1ccc(CN(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)C)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N(Cc2ccc(cc2)C(F)(F)F)C)CCC(=O)N1)F
• InChI: InChI=1S/C24H26F4N2O3/c1-30(15-16-3-5-18(6-4-16)24(26,27)28)22(32)10-12-23(11-9-21(31)29-23)14-17-13-19(33-2)7-8-20(17)25/h3-8,13H,9-12,14-15H2,1-2H3,(H,29,31)
• InChIKey: BTPOARRIOCBAGF-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-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[4-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.496736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6484797
• LogD (pH = 7.4): 3.6484795
• Log P: 3.64848
• 摩尔折射率: 115.6058 cm^3
• 极化性: 43.337803 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.82
• LOG S: -4.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7