2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 400326
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CN1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H22N4O/c20-15(10-18-9-11-4-5-12(18)7-11)17-14-8-16-13-3-1-2-6-19(13)14/h8,11-12H,1-7,9-10H2,(H,17,20)/t11-,12+/m1/s1
• InChIKey: HDTNJZLTHKITDH-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]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.429283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3032656
• LogD (pH = 7.4): 0.59023374
• Log P: 0.89316124
• 摩尔折射率: 77.944 cm^3
• 极化性: 29.627993 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.6
• LOG S: -2.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3