2-[(1S,5R)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 442931
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H25N3O3S/c1-18(2)17(21)13-19-10-14-8-9-15(12-19)20(11-14)24(22,23)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OKEHMHHSOINNSQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(phenylsulfonyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43137154
• LogD (pH = 7.4): 0.5162125
• Log P: 0.56222725
• 摩尔折射率: 93.581 cm^3
• 极化性: 37.15148 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3