8-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 579106
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N7O3/c24-13-8-17-16(26)12-9-21(6-7-22(12)13)14(25)10-23-19-15(18-20-23)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,26)
• InChIKey: QQXXIQRGWXFRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.046424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60940325
• LogD (pH = 7.4): -0.60949165
• Log P: -0.60940206
• 摩尔折射率: 112.6474 cm^3
• 极化性: 34.506428 Å^3
• 极化表面积: 113.32 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.21
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 3