1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 855811
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1c(noc1C)CN1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H28N4O/c1-13-19-17(20-23-13)12-22-8-6-21(7-9-22)11-14-4-5-15-10-16(14)18(15,2)3/h4,15-16H,5-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: OVOXYTPIWJIKOV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26359436
• LogD (pH = 7.4): 1.5244159
• Log P: 2.3411124
• 摩尔折射率: 93.454 cm^3
• 极化性: 35.44498 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.94
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4