(1S,4R)-2-{2-[1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 636964
• 分子式: C16H19FN4
• 平均质量: 286.3472632
• 单一同位素质量: 286.15937485
• SMILES: n1(c(ncn1)CCN1[C@@H]2C[C@H](C1)CC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncnc1CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H19FN4/c17-14-3-1-2-4-15(14)21-16(18-11-19-21)7-8-20-10-12-5-6-13(20)9-12/h1-4,11-13H,5-10H2/t12-,13+/m1/s1
• InChIKey: OVNMRSDHDMCXKL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{2-[1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4R)-2-{2-[2-(2-fluorophenyl)-1,2,4-triazol-3-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4R*)-2-{2-[1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60301495
• LogD (pH = 7.4): 1.0160408
• Log P: 2.5683956
• 摩尔折射率: 80.9315 cm^3
• 极化性: 30.900509 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.76
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4