(1R,5R)-6-(2-methoxyethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 443627
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)noc1c1ccccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-23-10-9-21-11-14-7-8-16(21)13-22(12-14)18-19-17(24-20-18)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3/t14-,16-/m1/s1
• InChIKey: MCBYSBZTAFEXLZ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-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): 0.047884107
• LogD (pH = 7.4): 1.8136677
• Log P: 2.833102
• 摩尔折射率: 105.0653 cm^3
• 极化性: 36.024467 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.25
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5