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

• ChemBase编号: 666968
• 分子式: C15H27N5O4S
• 平均质量: 373.47098
• 单一同位素质量: 373.17837537
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(no3)CCOC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H27N5O4S/c1-18(2)25(21,22)20-9-12-4-5-13(10-20)19(8-12)11-15-16-14(17-24-15)6-7-23-3/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: KERRVSSGINNUPA-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.850129
• LogD (pH = 7.4): -0.35212913
• Log P: -0.34006464
• 摩尔折射率: 94.6328 cm^3
• 极化性: 37.010292 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.87
• LOG S: -1.48
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5