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

• ChemBase编号: 825679
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(on1)CC)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1onc(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C16H26N4O/c1-2-15-17-16(18-21-15)20-10-13-6-7-14(11-20)19(9-13)8-12-4-3-5-12/h12-14H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: DHOAYYBZYGPNHR-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34689003
• LogD (pH = 7.4): 1.1936104
• Log P: 2.9040537
• 摩尔折射率: 84.5308 cm^3
• 极化性: 31.618505 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.03
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4