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

• ChemBase编号: 560569
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1(C(=O)Cc2ccc(F)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H24FN3O/c22-18-7-4-16(5-8-18)11-21(26)25-13-17-6-9-20(15-25)24(12-17)14-19-3-1-2-10-23-19/h1-5,7-8,10,17,20H,6,9,11-15H2/t17-,20-/m1/s1
• InChIKey: APAKSQQKYVELCA-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(4-fluorophenyl)acetyl]-6-(2-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): 0.7290678
• LogD (pH = 7.4): 2.1992624
• Log P: 2.3995838
• 摩尔折射率: 99.0026 cm^3
• 极化性: 38.362293 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4