8-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 769006
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc(c(cc1C)C)Cn1ncnc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C19H24N6O2/c1-13-5-14(2)16(9-24-12-20-11-22-24)6-15(13)8-23-3-4-25-17(10-23)19(27)21-7-18(25)26/h5-6,11-12,17H,3-4,7-10H2,1-2H3,(H,21,27)
• InChIKey: ZVCYGJDXTZAITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.403244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4390621
• LogD (pH = 7.4): 0.06611875
• Log P: 0.2893149
• 摩尔折射率: 113.6842 cm^3
• 极化性: 38.378708 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.02
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4