8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 467513
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)CCc1c(onc1C)C)C
• Canonical SMILES: CN1CCN2C(C1=O)CN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C16H24N4O3/c1-11-13(12(2)23-17-11)4-5-15(21)20-9-8-19-7-6-18(3)16(22)14(19)10-20/h14H,4-10H2,1-3H3
• InChIKey: QKZSOJAYTCOGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.72489
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73016304
• LogD (pH = 7.4): -0.6044696
• Log P: -0.6026071
• 摩尔折射率: 86.292 cm^3
• 极化性: 32.638218 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.96
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3