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

• ChemBase编号: 392292
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: N1(C(=O)OC)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1
• InChI: InChI=1S/C13H18N4O2/c1-19-13(18)17-8-10-2-3-11(17)9-16(7-10)12-6-14-4-5-15-12/h4-6,10-11H,2-3,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: VGZZSPJKKVJXTE-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50368434
• LogD (pH = 7.4): 0.50379217
• Log P: 0.50379354
• 摩尔折射率: 70.2526 cm^3
• 极化性: 26.734013 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.46
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2