(1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 580365
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C17H18FN5O/c18-15-7-19-4-3-14(15)17(24)23-10-12-1-2-13(23)11-22(9-12)16-8-20-5-6-21-16/h3-8,12-13H,1-2,9-11H2/t12-,13+/m0/s1
• InChIKey: IJBALCZPWBRFKQ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66356885
• LogD (pH = 7.4): 0.66370463
• Log P: 0.66370636
• 摩尔折射率: 87.359 cm^3
• 极化性: 32.36225 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.36
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2