1-{2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 635811
• 分子式: C13H15F3N2O
• 平均质量: 272.2662096
• 单一同位素质量: 272.11364777
• SMILES: C(c1cc(nc(c1)C)CCN1C(=O)CCC1)(F)(F)F
• Canonical SMILES: O=C1CCCN1CCc1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O/c1-9-7-10(13(14,15)16)8-11(17-9)4-6-18-5-2-3-12(18)19/h7-8H,2-6H2,1H3
• InChIKey: YROLEZWBRACWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3651401
• LogD (pH = 7.4): 1.4769361
• Log P: 1.4785707
• 摩尔折射率: 64.3527 cm^3
• 极化性: 23.882915 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.32
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4