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

• ChemBase编号: 741207
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)OCCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCOC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H24N4O3/c1-2-3-8-24-17(23)21-11-13-4-5-14(21)12-20(10-13)16(22)15-9-18-6-7-19-15/h6-7,9,13-14H,2-5,8,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: DMHWMIZAAXBKIP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: butyl (1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: butyl (1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: butyl (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): 0.8090337
• LogD (pH = 7.4): 0.80903393
• Log P: 0.80903393
• 摩尔折射率: 87.8839 cm^3
• 极化性: 33.9729 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.2
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5