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

• ChemBase编号: 775312
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(nc(on1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1occc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H24N4O3/c1-22-8-6-21-10-13-4-5-14(21)11-20(9-13)12-16-18-17(19-24-16)15-3-2-7-23-15/h2-3,7,13-14H,4-6,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: HEYUOULTFQRJKF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.25644785
• Log P: 1.5788229
• 摩尔折射率: 101.2608 cm^3
• 极化性: 35.159542 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5072418

Provided by Chembridge

• Log P: 1.52
• LOG S: -1.91
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0