2-methyl-8-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 422261
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1n[nH]c(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN2C(C1)C(=O)N(CC2)C)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)8-13-9-14(18-17-13)10-20-5-7-21-6-4-19(3)16(22)15(21)11-20/h9,12,15H,4-8,10-11H2,1-3H3,(H,17,18)
• InChIKey: DVEYLTYNUJMOQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93575215
• LogD (pH = 7.4): 0.5502908
• Log P: 0.7599137
• 摩尔折射率: 88.1158 cm^3
• 极化性: 33.799534 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.33
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4