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

• ChemBase编号: 685280
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)OC)C[C@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C14H18N4O3/c1-21-14(20)18-8-10-2-3-11(18)9-17(7-10)13(19)12-6-15-4-5-16-12/h4-6,10-11H,2-3,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: KPTUIOBALREHDD-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51486534
• LogD (pH = 7.4): -0.5148651
• Log P: -0.5148651
• 摩尔折射率: 74.0103 cm^3
• 极化性: 28.484571 Å^3
• 极化表面积: 75.63 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: -0.92
• LOG S: -1.84
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2