8-methyl-N-(2,4,4-trimethylpentan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 438693
• 分子式: C17H34N4O
• 平均质量: 310.47806
• 单一同位素质量: 310.27326173
• SMILES: C(=O)(N1CC2N(CC1)CCN(C2)C)NC(CC(C)(C)C)(C)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C17H34N4O/c1-16(2,3)13-17(4,5)18-15(22)21-10-9-20-8-7-19(6)11-14(20)12-21/h14H,7-13H2,1-6H3,(H,18,22)
• InChIKey: URBIXIHKJSYMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-(2,4,4-trimethylpentan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: 8-methyl-N-(2,4,4-trimethylpentan-2-yl)-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: 8-methyl-N-(1,1,3,3-tetramethylbutyl)octahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.674816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6618364
• LogD (pH = 7.4): 1.0808529
• Log P: 1.6693175
• 摩尔折射率: 91.5574 cm^3
• 极化性: 35.98055 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.19
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3