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

• ChemBase编号: 762577
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3n4c(nc3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1cnc2n1cccc2
• InChI: InChI=1S/C17H22N4O3S/c1-25(23,24)19-10-13-5-6-14(12-19)21(11-13)17(22)8-15-9-18-16-4-2-3-7-20(15)16/h2-4,7,9,13-14H,5-6,8,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: NSJAZKWTPZOXNH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-1-[(1R,5R)-3-methanesulfonyl-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-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}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): -1.5802177
• LogD (pH = 7.4): -0.93324375
• Log P: -0.90315276
• 摩尔折射率: 94.4808 cm^3
• 极化性: 36.81138 Å^3
• 极化表面积: 74.99 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.5
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2