(1S,5R)-3-(5-ethyl-1,3,4-oxadiazol-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 434753
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)oc(nn1)CC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nnc(o1)CC
• InChI: InChI=1S/C14H22N4O3/c1-3-12-15-16-14(21-12)17-8-10-4-5-11(9-17)18(13(10)19)6-7-20-2/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: ILZZWUVCKSSQQT-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-ethyl-1,3,4-oxadiazol-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-ethyl-1,3,4-oxadiazol-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-ethyl-1,3,4-oxadiazol-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28127366
• LogD (pH = 7.4): 0.28127423
• Log P: 0.28127423
• 摩尔折射率: 78.5413 cm^3
• 极化性: 29.135557 Å^3
• 极化表面积: 71.7 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: -0.42
• LOG S: -2.3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5