(1S,6R)-9-[2-(trifluoromethoxy)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 857479
• 分子式: C14H15F3N2O4S
• 平均质量: 364.3401096
• 单一同位素质量: 364.07046263
• SMILES: S(=O)(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)S(=O)(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O4S/c15-14(16,17)23-11-3-1-2-4-12(11)24(21,22)19-9-5-6-10(19)8-18-13(20)7-9/h1-4,9-10H,5-8H2,(H,18,20)/t9-,10+/m1/s1
• InChIKey: DGOWWMPXOHYFNK-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(trifluoromethoxy)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(trifluoromethoxy)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[2-(trifluoromethoxy)phenyl]sulfonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 12.109642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9432763
• LogD (pH = 7.4): 1.9432689
• Log P: 1.9432764
• 摩尔折射率: 73.4949 cm^3
• 极化性: 30.344234 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.83
• LOG S: -3.42
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2