2-(benzyloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 773561
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COCc3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)COCc1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c1-24(21,22)18-9-15-7-8-16(11-18)19(10-15)17(20)13-23-12-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/t15-,16+/m0/s1
• InChIKey: GGSWMYVRTPEJLX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.76113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.106554255
• LogD (pH = 7.4): 0.106554255
• Log P: 0.106554255
• 摩尔折射率: 91.069 cm^3
• 极化性: 36.372715 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.46
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4