2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 409106
• 分子式: C24H27FN4
• 平均质量: 390.4963832
• 单一同位素质量: 390.2219751
• SMILES: N1(Cc2nc3c(nc2C)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H27FN4/c1-17-24(27-23-5-3-2-4-22(23)26-17)16-29-14-19-8-11-21(29)15-28(13-19)12-18-6-9-20(25)10-7-18/h2-7,9-10,19,21H,8,11-16H2,1H3/t19-,21+/m0/s1
• InChIKey: KGWLOANJYIUFRY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[(1S*,5R*)-3-(4-fluorobenzyl)-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): 0.98529965
• LogD (pH = 7.4): 2.8839085
• Log P: 3.737698
• 摩尔折射率: 112.7629 cm^3
• 极化性: 45.25343 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: 3.16
• LOG S: -3.74
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4