3-{5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octan-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 777235
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)c1nc(no1)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C14H14N4O/c1-2-9(17-15-5-1)13-16-14(19-18-13)12-10-7-3-4-8(6-7)11(10)12/h1-2,5,7-8,10-12H,3-4,6H2/t7-,8+,10+,11-,12-
• InChIKey: UEKXYIAEGKVCTF-UFSYXXTASA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octan-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octan-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[(1R*,2S*,3r,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

Provided by Chembridge

• LOG S: -2.76
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 2.0

JChem

• 摩尔折射率: 80.4505 cm^3
• 极化性: 26.430176 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8009948
• LogD (pH = 7.4): 1.8009965
• Log P: 1.8009965