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

• ChemBase编号: 401498
• 分子式: C17H20F4N2O3
• 平均质量: 376.3459128
• 单一同位素质量: 376.14100539
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCC(F)(F)F)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCC(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C17H20F4N2O3/c1-26-13-8-11(2-3-12(13)18)9-16(7-5-15(25)23-16)6-4-14(24)22-10-17(19,20)21/h2-3,8H,4-7,9-10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: MHSUYKHDXZNGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.261645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7775117
• LogD (pH = 7.4): 1.7723273
• Log P: 1.7775785
• 摩尔折射率: 85.5729 cm^3
• 极化性: 32.13721 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.9
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6