2-methyl-3-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoxaline

• ChemBase编号: 738375
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3nc4c(nc3C)cccc4)C[C@H](C1)CC2
• Canonical SMILES: Cc1nc2ccccc2nc1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H24N6/c1-15-20(25-19-6-3-2-5-18(19)24-15)14-26-11-16-7-8-17(26)13-27(12-16)21-22-9-4-10-23-21/h2-6,9-10,16-17H,7-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: FYYODSKMVPSWPE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.82641864
• LogD (pH = 7.4): 2.3091793
• Log P: 2.516919
• 摩尔折射率: 105.0427 cm^3
• 极化性: 41.582123 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.2
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3