(1R,5R)-6-(2-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 844941
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(F)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22FN3O3S/c1-18(2)24(22,23)19-9-12-7-8-13(11-19)20(10-12)16(21)14-5-3-4-6-15(14)17/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: YSBHJUIYWLYWMM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5443754
• LogD (pH = 7.4): 0.5443768
• Log P: 0.5443768
• 摩尔折射率: 89.458 cm^3
• 极化性: 34.869244 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.25
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1