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

• ChemBase编号: 413959
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(C(=O)N2CC3N(C(=O)CNC3=O)CC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H16N4O4/c22-15-9-18-16(23)13-10-20(6-7-21(13)15)17(24)14-8-12(19-25-14)11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,18,23)
• InChIKey: AGUOALQKMWROGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.664751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5291263
• LogD (pH = 7.4): -0.52933264
• Log P: -0.52912354
• 摩尔折射率: 87.3245 cm^3
• 极化性: 34.00874 Å^3
• 极化表面积: 95.75 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: 0.53
• LOG S: -2.14
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 2