2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one

• ChemBase编号: 754210
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(CC(=O)N2Cc3n(cnc3)CC2)[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C14H20N4O/c19-14(9-18-7-11-1-2-12(18)5-11)16-3-4-17-10-15-6-13(17)8-16/h6,10-12H,1-5,7-9H2/t11-,12+/m1/s1
• InChIKey: LOBXHPRAFOCYIF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• 别名: 7-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1561887
• LogD (pH = 7.4): -1.1113081
• Log P: -0.31170923
• 摩尔折射率: 72.6131 cm^3
• 极化性: 27.951374 Å^3
• 极化表面积: 41.37 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: 0.04
• LOG S: -2.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2