2-{imidazo[1,2-a]pyridin-3-yl}-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 502824
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n12c(CC(=O)N3C[C@@H]4N(C[C@H](C3)CC4)Cc3ncccc3)cnc1cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C22H25N5O/c28-22(11-20-12-24-21-6-2-4-10-27(20)21)26-14-17-7-8-19(16-26)25(13-17)15-18-5-1-3-9-23-18/h1-6,9-10,12,17,19H,7-8,11,13-16H2/t17-,19-/m1/s1
• InChIKey: UDXGVOFCMFIGEF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-yl}-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 3-{2-oxo-2-[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3455869
• LogD (pH = 7.4): 0.72475636
• Log P: 0.9631867
• 摩尔折射率: 108.5421 cm^3
• 极化性: 41.669617 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.71
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4