6-ethyl-2-methyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 568582
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O/c1-3-12-6-7-15-13(10-12)14(9-11(2)22-15)17(24)23-8-4-5-16(23)18(19,20)21/h6-7,9-10,16H,3-5,8H2,1-2H3
• InChIKey: OVVXEAFXSNPYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9341774
• LogD (pH = 7.4): 3.938854
• Log P: 3.9389138
• 摩尔折射率: 85.7461 cm^3
• 极化性: 32.773083 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.91
• LOG S: -4.14
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3