(1S,5R)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 449039
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1CC)CN1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-16-18-17(23-19-16)12-21-10-13-3-4-15(21)11-20(9-13)14-5-7-22-8-6-14/h13-15H,2-12H2,1H3/t13-,15+/m0/s1
• InChIKey: QSEPNYLNQZYNOK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7689978
• LogD (pH = 7.4): 0.114992805
• Log P: 1.3621528
• 摩尔折射率: 90.1421 cm^3
• 极化性: 34.550407 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.96
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4