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

• ChemBase编号: 583813
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCN1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H24N4O/c21-16(6-8-19-11-12-4-5-13(19)9-12)18-15-10-17-14-3-1-2-7-20(14)15/h10,12-13H,1-9,11H2,(H,18,21)/t12-,13+/m1/s1
• InChIKey: TWAFDXHTIWSDCR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.799208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8060474
• LogD (pH = 7.4): -1.0263551
• Log P: 1.1301739
• 摩尔折射率: 82.6434 cm^3
• 极化性: 31.466816 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.54
• LOG S: -2.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4