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

• ChemBase编号: 522195
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2nccnc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1nccnc1
• InChI: InChI=1S/C21H26N4O/c26-21(20-13-22-10-11-23-20)25-15-18-8-9-19(25)16-24(14-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,10-11,13,18-19H,4,7-9,12,14-16H2/t18-,19+/m0/s1
• InChIKey: CAIYCCJPSQGKLX-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9110246
• LogD (pH = 7.4): 0.80149865
• Log P: 2.0966525
• 摩尔折射率: 102.0841 cm^3
• 极化性: 39.379963 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5