(1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 794238
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H26FN3O/c23-21-13-24-11-10-20(21)22(27)26-15-18-8-9-19(26)16-25(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: ACAKHKHSKBILGD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoroisonicotinoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.054874644
• LogD (pH = 7.4): 1.7639942
• Log P: 3.0711765
• 摩尔折射率: 104.8294 cm^3
• 极化性: 39.918213 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5