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

• ChemBase编号: 700553
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(no3)CCOC)C[C@H](C1)CC2)C
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O4S/c1-21-6-5-13-15-14(22-16-13)10-17-7-11-3-4-12(17)9-18(8-11)23(2,19)20/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: GYLVUQIKIJVPHR-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.864137
• LogD (pH = 7.4): -0.31243658
• Log P: -0.29800424
• 摩尔折射率: 86.0647 cm^3
• 极化性: 33.655556 Å^3
• 极化表面积: 88.77 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: 0.4
• LOG S: -1.04
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5