1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 651622
• 分子式: C13H15F3N2O3
• 平均质量: 304.2650096
• 单一同位素质量: 304.10347701
• SMILES: c1(c(=O)n(CC(=O)N2CC(CC2)OC)ccc1)C(F)(F)F
• Canonical SMILES: COC1CCN(C1)C(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O3/c1-21-9-4-6-17(7-9)11(19)8-18-5-2-3-10(12(18)20)13(14,15)16/h2-3,5,9H,4,6-8H2,1H3
• InChIKey: CPHALUUBSBSHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.268064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.020134732
• LogD (pH = 7.4): 0.020134732
• Log P: 0.020134732
• 摩尔折射率: 69.5419 cm^3
• 极化性: 25.359907 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.93
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4