8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 662102
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(n[nH]c1)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C18H21N5O3/c1-26-14-4-2-12(3-5-14)17-13(8-20-21-17)10-22-6-7-23-15(11-22)18(25)19-9-16(23)24/h2-5,8,15H,6-7,9-11H2,1H3,(H,19,25)(H,20,21)
• InChIKey: SKRFJHJSJFLJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.2352495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4585663
• LogD (pH = 7.4): -0.14856471
• Log P: -0.023753015
• 摩尔折射率: 95.8265 cm^3
• 极化性: 37.818855 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4