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

• ChemBase编号: 734146
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)oc(nn1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nnc(o1)C
• InChI: InChI=1S/C13H20N4O2/c1-3-6-17-11-5-4-10(12(17)18)7-16(8-11)13-15-14-9(2)19-13/h10-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: NGQNWOYBEYFWND-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5070434
• LogD (pH = 7.4): 0.5070442
• Log P: 0.50704426
• 摩尔折射率: 72.1435 cm^3
• 极化性: 26.570526 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.52
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3