4,6-dimethyl-1-{3-oxo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 839795
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1C(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C14H18F3N3O2/c1-9-8-10(2)19(13(22)18-9)7-5-12(21)20-6-3-4-11(20)14(15,16)17/h8,11H,3-7H2,1-2H3
• InChIKey: LSWZGOFCAXQLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{3-oxo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-oxo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{3-oxo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8114836
• LogD (pH = 7.4): 0.81148374
• Log P: 0.8114838
• 摩尔折射率: 75.332 cm^3
• 极化性: 27.404009 Å^3
• 极化表面积: 52.98 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: 1.38
• LOG S: -2.69
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3