8-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 387173
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cnc(nc1)c1occc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C16H17N5O3/c22-14-8-19-16(23)12-10-20(3-4-21(12)14)9-11-6-17-15(18-7-11)13-2-1-5-24-13/h1-2,5-7,12H,3-4,8-10H2,(H,19,23)
• InChIKey: VSDSGDUTMAIDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[2-(2-furyl)pyrimidin-5-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.126908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4708874
• LogD (pH = 7.4): -0.64801776
• Log P: -0.61540633
• 摩尔折射率: 95.378 cm^3
• 极化性: 32.957886 Å^3
• 极化表面积: 91.57 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: 0.09
• LOG S: -2.97
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3