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

• ChemBase编号: 451331
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nc2n(c1CN1C[C@@H]3CC[C@H](C1)N(C3)Cc1ccccc1)cccc2
• InChI: InChI=1S/C23H28N4/c1-18-22(27-12-6-5-9-23(27)24-18)17-25-13-20-10-11-21(16-25)26(15-20)14-19-7-3-2-4-8-19/h2-9,12,20-21H,10-11,13-17H2,1H3/t20-,21+/m0/s1
• InChIKey: LTTVHFSGVYFBHP-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5610562
• LogD (pH = 7.4): 1.9961952
• Log P: 2.8939962
• 摩尔折射率: 111.4322 cm^3
• 极化性: 42.855118 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.52
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4