2-methyl-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 325422
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: n12c(nnn1)ccc(C(=O)N1CC3C(=O)N(CCN3CC1)C)c2
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C14H17N7O2/c1-18-4-5-19-6-7-20(9-11(19)14(18)23)13(22)10-2-3-12-15-16-17-21(12)8-10/h2-3,8,11H,4-7,9H2,1H3
• InChIKey: JMSNNDYBGAGFMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.712803
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9596831
• LogD (pH = 7.4): -0.89403576
• Log P: -0.89313126
• 摩尔折射率: 94.5492 cm^3
• 极化性: 30.486605 Å^3
• 极化表面积: 86.94 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: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.86
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 1