2-methyl-8-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 787775
• 分子式: C13H17N9O2
• 平均质量: 331.33318
• 单一同位素质量: 331.15052083
• SMILES: c1(c(C(=O)N2CC3C(=O)N(CCN3CC2)C)cn[nH]1)n1nnnc1
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cn[nH]c1n1cnnn1
• InChI: InChI=1S/C13H17N9O2/c1-19-2-3-20-4-5-21(7-10(20)13(19)24)12(23)9-6-14-16-11(9)22-8-15-17-18-22/h6,8,10H,2-5,7H2,1H3,(H,14,16)
• InChIKey: BDKSGPIEZCELAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-[3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carbonyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-{[5-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 10.449124
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.380269
• LogD (pH = 7.4): -2.2938662
• Log P: -2.2919188
• 摩尔折射率: 86.332 cm^3
• 极化性: 30.839138 Å^3
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.6
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 2