2-methyl-8-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 436683
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1oc(Sc2ncn[nH]2)cc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C15H20N6O2S/c1-19-4-6-21-7-5-20(9-12(21)14(19)22)8-11-2-3-13(23-11)24-15-16-10-17-18-15/h2-3,10,12H,4-9H2,1H3,(H,16,17,18)
• InChIKey: UVIVEBIJUXJVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-{[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-{[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 6.6368575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0781285
• LogD (pH = 7.4): -0.21258849
• Log P: -0.16170101
• 摩尔折射率: 92.7904 cm^3
• 极化性: 35.211678 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.65
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4