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

• ChemBase编号: 395085
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1nc(oc1)C(C)C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)14-16-12(10-21-14)8-18-5-7-19-6-4-17(3)15(20)13(19)9-18/h10-11,13H,4-9H2,1-3H3
• InChIKey: OOLUJOALWVRJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.987396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6996425
• LogD (pH = 7.4): 0.26263025
• Log P: 0.31053647
• 摩尔折射率: 79.9566 cm^3
• 极化性: 31.145226 Å^3
• 极化表面积: 52.82 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: -0.43
• LOG S: -2.27
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3