1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 670864
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3n4c(nc3)c(ccc4)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H24N4O3S/c1-13-4-3-7-21-16(9-19-18(13)21)8-17(23)22-11-14-5-6-15(22)12-20(10-14)26(2,24)25/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FJJPCCMMHZUEBX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 8-methyl-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): -1.1840038
• LogD (pH = 7.4): -0.4410276
• Log P: -0.38973138
• 摩尔折射率: 99.522 cm^3
• 极化性: 38.569466 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: 1.23
• LOG S: -3.0
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2