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

• ChemBase编号: 694259
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H24FN3O3S/c1-19(2)17(22)12-20-9-13-6-7-15(11-20)21(10-13)25(23,24)16-5-3-4-14(18)8-16/h3-5,8,13,15H,6-7,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZJPXJBXYEKLIQH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(3-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(3-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(3-fluorophenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.66
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.07

JChem

• 摩尔折射率: 93.7974 cm^3
• 极化性: 36.867397 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23415934
• LogD (pH = 7.4): 0.66469836
• Log P: 0.70492923