(1R,5R)-3-(pyrazin-2-yl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 440497
• 分子式: C18H19F3N4
• 平均质量: 348.3654696
• 单一同位素质量: 348.15618129
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3c(c(c(cc3)F)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H19F3N4/c19-15-4-2-13(17(20)18(15)21)10-24-8-12-1-3-14(24)11-25(9-12)16-7-22-5-6-23-16/h2,4-7,12,14H,1,3,8-11H2/t12-,14-/m1/s1
• InChIKey: QZBQXXMIHPUCHO-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(pyrazin-2-yl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(pyrazin-2-yl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-pyrazinyl)-6-(2,3,4-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8256783
• LogD (pH = 7.4): 2.460138
• Log P: 2.810187
• 摩尔折射率: 89.6196 cm^3
• 极化性: 33.149567 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3