(1S,4S)-2-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 474059
• 分子式: C15H15FN4
• 平均质量: 270.3048032
• 单一同位素质量: 270.12807472
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(c2c(F)cccc2)cnn1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H15FN4/c16-13-4-2-1-3-12(13)14-8-17-19-15(18-14)20-9-10-5-6-11(20)7-10/h1-4,8,10-11H,5-7,9H2/t10-,11-/m0/s1
• InChIKey: JORVVKPOFIDNMM-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8341236
• LogD (pH = 7.4): 2.8341458
• Log P: 2.8341463
• 摩尔折射率: 76.493 cm^3
• 极化性: 28.995304 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.74
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2