8-[(4-oxo-4H-chromen-3-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 330976
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(=O)c3c(oc1)cccc3)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N3O4/c21-15-7-18-17(23)13-9-19(5-6-20(13)15)8-11-10-24-14-4-2-1-3-12(14)16(11)22/h1-4,10,13H,5-9H2,(H,18,23)
• InChIKey: QATLZUIHIXIOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-oxo-4H-chromen-3-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(4-oxochromen-3-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(4-oxo-4H-chromen-3-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.8656845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9201762
• LogD (pH = 7.4): -0.6304018
• Log P: -0.6249776
• 摩尔折射率: 85.4577 cm^3
• 极化性: 32.878838 Å^3
• 极化表面积: 78.95 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: 0.3
• LOG S: -3.15
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2