(1R,2R,4R)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 760916
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H19N3O/c19-15(12-8-10-4-5-11(12)7-10)17-14-9-16-13-3-1-2-6-18(13)14/h4-5,9-12H,1-3,6-8H2,(H,17,19)/t10-,11+,12-/m1/s1
• InChIKey: NWUIRKQFZLRJPX-GRYCIOLGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93764144
• LogD (pH = 7.4): 1.5869713
• Log P: 1.6174138
• 摩尔折射率: 74.9756 cm^3
• 极化性: 27.855951 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.67
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2