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

• ChemBase编号: 406399
• 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(c2cc(F)ccc2)cnn1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H15FN4/c16-12-3-1-2-11(7-12)14-8-17-19-15(18-14)20-9-10-4-5-13(20)6-10/h1-3,7-8,10,13H,4-6,9H2/t10-,13-/m0/s1
• InChIKey: KBCDEWOGPLVPON-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[5-(3-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): 2.8340738
• LogD (pH = 7.4): 2.8341453
• Log P: 2.8341463
• 摩尔折射率: 76.493 cm^3
• 极化性: 28.98996 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