(1R,5R)-3-methanesulfonyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 574390
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc4n(c3)cc(cc4)C)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-3-6-17-18-15(11-20(17)7-13)10-19-8-14-4-5-16(19)12-21(9-14)24(2,22)23/h3,6-7,11,14,16H,4-5,8-10,12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: SCNKRJUONKTWFZ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-methyl-2-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}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): -0.8547062
• LogD (pH = 7.4): 0.33454096
• Log P: 0.43497834
• 摩尔折射率: 94.7418 cm^3
• 极化性: 37.009933 Å^3
• 极化表面积: 57.92 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: 1.6
• LOG S: -2.1
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2