8-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 560550
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C16H16N6O3/c23-14-9-17-15(24)13-10-20(6-7-21(13)14)16(25)12-8-18-19-22(12)11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,17,24)
• InChIKey: GEGBEDDIKSHKLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.802842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2218041
• LogD (pH = 7.4): -1.2219541
• Log P: -1.221802
• 摩尔折射率: 87.837 cm^3
• 极化性: 33.303017 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.94
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 2