7-fluoro-2-methyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 405448
• 分子式: C16H14F4N2O
• 平均质量: 326.2887728
• 单一同位素质量: 326.10422596
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC1C(F)(F)F)C
• InChI: InChI=1S/C16H14F4N2O/c1-9-7-12(11-5-4-10(17)8-13(11)21-9)15(23)22-6-2-3-14(22)16(18,19)20/h4-5,7-8,14H,2-3,6H2,1H3
• InChIKey: NLBJIVWGLRKVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 7-fluoro-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): 3.122535
• LogD (pH = 7.4): 3.123612
• Log P: 3.1236258
• 摩尔折射率: 76.3203 cm^3
• 极化性: 28.983515 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.37
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2