2-(4-fluorophenoxy)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 371601
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)COc2ccc(F)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c22-18-2-5-20(6-3-18)27-15-21(26)25-13-17-1-4-19(25)14-24(12-17)11-16-7-9-23-10-8-16/h2-3,5-10,17,19H,1,4,11-15H2/t17-,19+/m0/s1
• InChIKey: QDHKOPRPQQWZFN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-fluorophenoxy)acetyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.54067
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36676922
• LogD (pH = 7.4): 1.3840488
• Log P: 2.0006757
• 摩尔折射率: 100.765 cm^3
• 极化性: 39.05173 Å^3
• 极化表面积: 45.67 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: 1.89
• LOG S: -2.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5