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

• ChemBase编号: 736668
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C13H22N6O/c1-3-19-12(14-10-15-19)9-17-5-7-18-6-4-16(2)13(20)11(18)8-17/h10-11H,3-9H2,1-2H3
• InChIKey: NVEZXCGOEWDHIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.985443
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2733347
• LogD (pH = 7.4): -1.0155882
• Log P: -0.9080988
• 摩尔折射率: 88.2804 cm^3
• 极化性: 29.257046 Å^3
• 极化表面积: 57.5 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: 0.53
• LOG S: -1.68
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3