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

• ChemBase编号: 535891
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1c(c3nnn[nH]3)cccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H19N7O2/c1-21-6-7-22-8-9-23(10-13(22)16(21)25)15(24)12-5-3-2-4-11(12)14-17-19-20-18-14/h2-5,13H,6-10H2,1H3,(H,17,18,19,20)
• InChIKey: CCAGDBXTPSGBSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0574927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7243584
• LogD (pH = 7.4): -2.0456977
• Log P: -1.5506784
• 摩尔折射率: 103.8186 cm^3
• 极化性: 34.55887 Å^3
• 极化表面积: 98.32 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.24
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2