2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 623160
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12n(c(cn1)CNC(=O)CN1[C@@H]3C[C@H](C1)CC3)cccc2C
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C17H22N4O/c1-12-3-2-6-21-15(9-19-17(12)21)8-18-16(22)11-20-10-13-4-5-14(20)7-13/h2-3,6,9,13-14H,4-5,7-8,10-11H2,1H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: XCODODUINJTSLA-KGLIPLIRSA-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-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.05411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1476169
• LogD (pH = 7.4): 0.12607306
• Log P: 0.8306586
• 摩尔折射率: 86.7535 cm^3
• 极化性: 32.896866 Å^3
• 极化表面积: 49.64 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: 1.68
• LOG S: -2.81
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4