(1R,5R)-N,N-dimethyl-6-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 397725
• 分子式: C13H20F3N5O3S
• 平均质量: 383.3898096
• 单一同位素质量: 383.12389519
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(no3)C(F)(F)F)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)C(F)(F)F)C
• InChI: InChI=1S/C13H20F3N5O3S/c1-19(2)25(22,23)21-6-9-3-4-10(7-21)20(5-9)8-11-17-12(18-24-11)13(14,15)16/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
• InChIKey: RIBJNGWZSUAZMB-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6169976
• LogD (pH = 7.4): 0.7612468
• Log P: 0.7634339
• 摩尔折射率: 84.4902 cm^3
• 极化性: 32.213825 Å^3
• 极化表面积: 82.78 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: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.41
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3