(1S,5R)-6-benzyl-3-[(2,6-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 780975
• 分子式: C21H22F2N2O
• 平均质量: 356.4089864
• 单一同位素质量: 356.17001977
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(F)cccc3F)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H22F2N2O/c22-19-7-4-8-20(23)18(19)14-24-12-16-9-10-17(13-24)25(21(16)26)11-15-5-2-1-3-6-15/h1-8,16-17H,9-14H2/t16-,17+/m0/s1
• InChIKey: ONDHKRHWIOFOHD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(2,6-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2,6-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(2,6-difluorobenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5637143
• LogD (pH = 7.4): 3.6202216
• Log P: 3.6821892
• 摩尔折射率: 97.1908 cm^3
• 极化性: 37.085693 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.71
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4