8-[(dimethyl-1,2-oxazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 483723
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c(onc1C)C)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C13H20N4O2/c1-9-11(10(2)19-15-9)7-16-5-6-17-4-3-14-13(18)12(17)8-16/h12H,3-8H2,1-2H3,(H,14,18)
• InChIKey: QGKOOIWLMDMOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(3,5-dimethylisoxazol-4-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.647319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6206386
• LogD (pH = 7.4): -0.9743712
• Log P: -0.60761285
• 摩尔折射率: 72.4138 cm^3
• 极化性: 27.400856 Å^3
• 极化表面积: 61.61 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: 0.22
• LOG S: -2.63
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 2