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

• ChemBase编号: 755895
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(nn(c1)CCC)C)CC2
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN2C(C1)C(=O)NCC2=O)C
• InChI: InChI=1S/C15H23N5O2/c1-3-4-19-9-12(11(2)17-19)8-18-5-6-20-13(10-18)15(22)16-7-14(20)21/h9,13H,3-8,10H2,1-2H3,(H,16,22)
• InChIKey: GCKKBHZMLBDHFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.153909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.808806
• LogD (pH = 7.4): -0.81682193
• Log P: -0.7647809
• 摩尔折射率: 93.6792 cm^3
• 极化性: 31.595709 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.81
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4