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

• ChemBase编号: 445696
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1oc(cc1)Oc1ccccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H17N3O5/c22-15-10-19-17(23)13-11-20(8-9-21(13)15)18(24)14-6-7-16(26-14)25-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,19,23)
• InChIKey: UTRGKJBTLMDAGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3002615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19692703
• LogD (pH = 7.4): -0.1974047
• Log P: -0.19692093
• 摩尔折射率: 89.1258 cm^3
• 极化性: 34.327835 Å^3
• 极化表面积: 92.09 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: 1.21
• LOG S: -2.83
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3