N-(dimethyl-1,2-oxazol-4-yl)-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 473236
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(NC(=O)N2CC3N(CC2)CCN(C3)C)c(onc1C)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C14H23N5O2/c1-10-13(11(2)21-16-10)15-14(20)19-7-6-18-5-4-17(3)8-12(18)9-19/h12H,4-9H2,1-3H3,(H,15,20)
• InChIKey: AVXCUGCWVUVKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.708567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.550246
• LogD (pH = 7.4): -0.8091137
• Log P: -0.2257541
• 摩尔折射率: 82.3447 cm^3
• 极化性: 30.379559 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.57
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 1