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

• ChemBase编号: 542414
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(C(=O)Cc2n3c(nc2)cccc3)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(9-17-10-23-18-3-1-2-8-25(17)18)26-13-15-4-5-16(26)14-24(12-15)19-11-21-6-7-22-19/h1-3,6-8,10-11,15-16H,4-5,9,12-14H2/t15-,16+/m0/s1
• InChIKey: ZFBAGJFYZQAJDD-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25202718
• LogD (pH = 7.4): 0.39505464
• Log P: 0.42514697
• 摩尔折射率: 103.1068 cm^3
• 极化性: 38.556885 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.83
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3