6-fluoro-2-(pyrimidin-5-yl)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 398698
• 分子式: C19H14F4N4O
• 平均质量: 390.3342728
• 单一同位素质量: 390.11037397
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c2c(nc(c1)c1cncnc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cncnc1)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C19H14F4N4O/c20-12-3-4-15-13(6-12)14(7-16(26-15)11-8-24-10-25-9-11)18(28)27-5-1-2-17(27)19(21,22)23/h3-4,6-10,17H,1-2,5H2
• InChIKey: OHIPZGIHOBNDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-(pyrimidin-5-yl)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 6-fluoro-2-(pyrimidin-5-yl)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 6-fluoro-2-pyrimidin-5-yl-4-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1018088
• LogD (pH = 7.4): 3.1018207
• Log P: 3.101821
• 摩尔折射率: 93.1573 cm^3
• 极化性: 36.294262 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.33
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2