3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 384582
• 分子式: C22H23F4N3O3
• 平均质量: 453.4299328
• 单一同位素质量: 453.16755449
• SMILES: C(C(F)(F)F)(NC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NC(C(F)(F)F)c2ccccn2)CCC(=O)N1
• InChI: InChI=1S/C22H23F4N3O3/c1-32-15-6-5-14(16(23)12-15)13-21(10-8-19(31)29-21)9-7-18(30)28-20(22(24,25)26)17-4-2-3-11-27-17/h2-6,11-12,20H,7-10,13H2,1H3,(H,28,30)(H,29,31)
• InChIKey: VQSPQSHXZQTCNU-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-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.637394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5693536
• LogD (pH = 7.4): 2.5561092
• Log P: 2.5778072
• 摩尔折射率: 107.2517 cm^3
• 极化性: 40.709858 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.74
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7