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

• ChemBase编号: 824612
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(nc(on1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-25-9-8-24-11-14-6-7-15(24)12-23(10-14)13-18-21-19(22-26-18)16-4-2-3-5-17(16)20/h2-5,14-15H,6-13H2,1H3/t14-,15+/m0/s1
• InChIKey: NJWWAUHJRAKURV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-chlorophenyl)-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-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-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): -0.019225387
• LogD (pH = 7.4): 1.7458255
• Log P: 3.087415
• 摩尔折射率: 113.6747 cm^3
• 极化性: 40.1487 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.42
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6