ethyl 4-({6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 394269
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(n[nH]c1)C(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C14H19N5O4/c1-2-23-14(22)12-9(5-16-17-12)7-18-3-4-19-10(8-18)13(21)15-6-11(19)20/h5,10H,2-4,6-8H2,1H3,(H,15,21)(H,16,17)
• InChIKey: YKWYQVGRIKTUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({6,9-dioxo-hexahydropyrazino[1,2-a]piperazin-2-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.895392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5782983
• LogD (pH = 7.4): -1.3580798
• Log P: -1.3530222
• 摩尔折射率: 81.001 cm^3
• 极化性: 30.771343 Å^3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.9
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5