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

• ChemBase编号: 700451
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N4/c1-18-24-22(23-9-5-6-12-27(18)23)17-26-15-20-10-11-21(26)16-25(14-20)13-19-7-3-2-4-8-19/h2-9,12,20-21H,10-11,13-17H2,1H3/t20-,21+/m0/s1
• InChIKey: FGEFRPYEIRYNAX-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4812546
• LogD (pH = 7.4): 1.3016795
• Log P: 2.699018
• 摩尔折射率: 111.282 cm^3
• 极化性: 43.54953 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: 2.7
• LOG S: -3.13
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4