8-[1-(furan-2-ylmethyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 760827
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O3/c22-16-10-18-17(23)15-12-20(7-8-21(15)16)13-3-5-19(6-4-13)11-14-2-1-9-24-14/h1-2,9,13,15H,3-8,10-12H2,(H,18,23)
• InChIKey: NLSCBOTUMGKRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(furan-2-ylmethyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[1-(furan-2-ylmethyl)piperidin-4-yl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[1-(2-furylmethyl)piperidin-4-yl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.446333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.706705
• LogD (pH = 7.4): -2.3894825
• Log P: -1.1162887
• 摩尔折射率: 88.7537 cm^3
• 极化性: 34.451313 Å^3
• 极化表面积: 69.03 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: 0.15
• LOG S: -3.06
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 3