(1S,4S)-2-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 406705
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: n1c(noc1CN1[C@@H]2C[C@@H](C1)CC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C14H16N4O/c1-2-6-15-12(3-1)14-16-13(19-17-14)9-18-8-10-4-5-11(18)7-10/h1-3,6,10-11H,4-5,7-9H2/t10-,11-/m0/s1
• InChIKey: KRUSXWGHGZGTAQ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12050626
• LogD (pH = 7.4): 1.6188459
• Log P: 2.1696928
• 摩尔折射率: 81.9782 cm^3
• 极化性: 27.787601 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.07
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3