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

• ChemBase编号: 552673
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(N2CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H26N4O/c1-18(2)14-4-3-13(15(18)11-14)12-21-7-9-22(10-8-21)16-17(23)20-6-5-19-16/h3,5-6,14-15H,4,7-12H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: YGCNLNJAMYMUEA-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.464213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2736264
• LogD (pH = 7.4): 0.49611092
• Log P: 1.2524558
• 摩尔折射率: 91.8193 cm^3
• 极化性: 35.0815 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3