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

• ChemBase编号: 718256
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-18-16(17-5-3-4-8-21(13)17)12-19-9-14-6-7-15(19)11-20(10-14)24(2,22)23/h3-5,8,14-15H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: XULYPIYWRUFYAN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-methyl-1-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}imidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9067004
• LogD (pH = 7.4): -0.79321015
• Log P: -0.30352208
• 摩尔折射率: 94.5416 cm^3
• 极化性: 37.671963 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: 1.14
• LOG S: -1.71
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2