1-methyl-3-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 842352
• 分子式: C12H14F3N3O
• 平均质量: 273.2542696
• 单一同位素质量: 273.10889674
• SMILES: C1(=O)N(CCC1Nc1nc(cc(C(F)(F)F)c1)C)C
• Canonical SMILES: O=C1N(C)CCC1Nc1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O/c1-7-5-8(12(13,14)15)6-10(16-7)17-9-3-4-18(2)11(9)19/h5-6,9H,3-4H2,1-2H3,(H,16,17)
• InChIKey: ZWCVHXBGNCUDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-3-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-methyl-3-{[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.903032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.299772
• LogD (pH = 7.4): 0.91947126
• Log P: 1.0508116
• 摩尔折射率: 65.3155 cm^3
• 极化性: 23.255726 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2