1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,4-difluorophenoxy)ethan-1-one

• ChemBase编号: 520939
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H24F2N2O2/c23-18-7-9-21(20(24)10-18)28-15-22(27)26-13-17-6-8-19(14-26)25(12-17)11-16-4-2-1-3-5-16/h1-5,7,9-10,17,19H,6,8,11-15H2/t17-,19-/m1/s1
• InChIKey: MIMOOOUUDRMJOU-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.56443
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5174335
• LogD (pH = 7.4): 2.2747347
• Log P: 3.3610501
• 摩尔折射率: 103.1383 cm^3
• 极化性: 39.626602 Å^3
• 极化表面积: 32.78 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: 3.42
• LOG S: -4.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5