4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 859684
• 分子式: C13H16F4N4O
• 平均质量: 320.2859528
• 单一同位素质量: 320.12602403
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H16F4N4O/c14-9-7-18-12(19-11(9)20-3-1-2-4-20)21-5-6-22-10(8-21)13(15,16)17/h7,10H,1-6,8H2
• InChIKey: GCXMFEYRTUSDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.772148
• LogD (pH = 7.4): 2.8823106
• Log P: 2.883929
• 摩尔折射率: 73.7912 cm^3
• 极化性: 25.91827 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.46
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3