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

• ChemBase编号: 555824
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: N1(C(=O)c2cc(F)cnc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H18FN5O2/c19-14-5-13(6-21-7-14)17(25)24-10-12-1-2-15(24)11-23(9-12)18(26)16-8-20-3-4-22-16/h3-8,12,15H,1-2,9-11H2/t12-,15+/m0/s1
• InChIKey: FHZMAHUVYRUQCV-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-fluoropyridine-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-fluoropyridine-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-fluoro-3-pyridinyl)carbonyl]-3-(2-pyrazinylcarbonyl)-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): -0.3549701
• LogD (pH = 7.4): -0.35495248
• Log P: -0.35495228
• 摩尔折射率: 91.1167 cm^3
• 极化性: 34.117443 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.04
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2