2,8-dimethyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 554856
• 分子式: C17H17F3N2O
• 平均质量: 322.3248896
• 单一同位素质量: 322.12929783
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2C(F)(F)F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H17F3N2O/c1-10-5-3-6-12-13(9-11(2)21-15(10)12)16(23)22-8-4-7-14(22)17(18,19)20/h3,5-6,9,14H,4,7-8H2,1-2H3
• InChIKey: AQMPZJZGOIGUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.490669
• LogD (pH = 7.4): 3.4942987
• Log P: 3.4943452
• 摩尔折射率: 81.1451 cm^3
• 极化性: 30.94819 Å^3
• 极化表面积: 33.2 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.58
• 极化表面积: 33.2 Å^2