2-methyl-8-(1,3-thiazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 714926
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1ncsc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C12H16N4O2S/c1-14-2-3-15-4-5-16(6-10(15)12(14)18)11(17)9-7-19-8-13-9/h7-8,10H,2-6H2,1H3
• InChIKey: YXBMUVSRHSPMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1,3-thiazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-(1,3-thiazole-4-carbonyl)-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-(1,3-thiazol-4-ylcarbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.71087
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7272675
• LogD (pH = 7.4): -0.6788288
• Log P: -0.6781749
• 摩尔折射率: 71.2928 cm^3
• 极化性: 27.064463 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.69
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1