8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 465109
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C14H20N4O3/c1-3-10-8-11(15-21-10)13(19)18-7-6-17-5-4-16(2)14(20)12(17)9-18/h8,12H,3-7,9H2,1-2H3
• InChIKey: JEEHQOZDVXSYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(5-ethylisoxazol-3-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.71084
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29827207
• LogD (pH = 7.4): -0.25097612
• Log P: -0.25033855
• 摩尔折射率: 77.2001 cm^3
• 极化性: 28.860207 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 0.57
• LOG S: -1.82
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2