3-(2-fluorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 455401
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)CCc2c(F)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCc1ccccc1F
• InChI: InChI=1S/C22H26FN3O/c23-21-6-2-1-5-19(21)8-10-22(27)26-15-18-7-9-20(26)16-25(14-18)13-17-4-3-11-24-12-17/h1-6,11-12,18,20H,7-10,13-16H2/t18-,20+/m0/s1
• InChIKey: BCBXHQGPXYFZLS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2-fluorophenyl)propanoyl]-3-(3-pyridinylmethyl)-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): 0.37332177
• LogD (pH = 7.4): 2.126725
• Log P: 2.7626805
• 摩尔折射率: 104.1258 cm^3
• 极化性: 40.203247 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: 2.69
• LOG S: -2.88
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5