2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 721254
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: N1([C@H]2CN(Cc3nc4c(nc3C)cccc4)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H28N4/c1-18-24(26-23-10-6-5-9-22(23)25-18)17-27-13-20-11-12-21(16-27)28(15-20)14-19-7-3-2-4-8-19/h2-10,20-21H,11-17H2,1H3/t20-,21+/m0/s1
• InChIKey: XQZNEMZCMDKQQB-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81574845
• LogD (pH = 7.4): 2.7698004
• Log P: 3.594996
• 摩尔折射率: 112.5465 cm^3
• 极化性: 45.684155 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.56
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4