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

• ChemBase编号: 581485
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3nc4c(nc3C)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H26N4O/c1-17-23(26-22-10-6-5-9-21(22)25-17)16-27-13-18-11-12-20(27)15-28(14-18)24(29)19-7-3-2-4-8-19/h2-10,18,20H,11-16H2,1H3/t18-,20-/m1/s1
• InChIKey: RUIMPQXVJZAIAH-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-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): 1.293625
• LogD (pH = 7.4): 2.7562377
• Log P: 2.9515917
• 摩尔折射率: 112.8756 cm^3
• 极化性: 45.07715 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3