8-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 346324
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC2N(C(=O)CNC2=O)CC1)C
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C16H21N7O2/c1-11-5-13(12(2)23(11)21-9-18-19-10-21)7-20-3-4-22-14(8-20)16(25)17-6-15(22)24/h5,9-10,14H,3-4,6-8H2,1-2H3,(H,17,25)
• InChIKey: MEAILVFLPSYYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.19632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.130563
• LogD (pH = 7.4): -2.8441925
• Log P: -2.7274182
• 摩尔折射率: 96.4203 cm^3
• 极化性: 34.36115 Å^3
• 极化表面积: 88.29 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.95
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 3