2-(5-{[4-(adamantan-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 615343
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc(on1)CN1CCN(C2C3CC4CC2CC(C3)C4)CC1)c1nccnc1
• Canonical SMILES: C1C2CC3C(C1CC(C2)C3)N1CCN(CC1)Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C21H28N6O/c1-2-23-18(12-22-1)21-24-19(28-25-21)13-26-3-5-27(6-4-26)20-16-8-14-7-15(10-16)11-17(20)9-14/h1-2,12,14-17,20H,3-11,13H2
• InChIKey: YLARAADDJCUQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(adamantan-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[4-(adamantan-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-(5-{[4-(2-adamantyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3079871
• LogD (pH = 7.4): 0.17343105
• Log P: 2.1275592
• 摩尔折射率: 116.7694 cm^3
• 极化性: 41.703693 Å^3
• 极化表面积: 71.18 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: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.07
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4