8-{[4-(diethylamino)-2-methylphenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 578745
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(cc(N(CC)CC)cc1)C)CC2
• Canonical SMILES: CCN(c1ccc(c(c1)C)CN1CCN2C(C1)C(=O)NCC2=O)CC
• InChI: InChI=1S/C19H28N4O2/c1-4-22(5-2)16-7-6-15(14(3)10-16)12-21-8-9-23-17(13-21)19(25)20-11-18(23)24/h6-7,10,17H,4-5,8-9,11-13H2,1-3H3,(H,20,25)
• InChIKey: HILCQVYAGRPSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(diethylamino)-2-methylphenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[4-(diethylamino)-2-methylphenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[4-(diethylamino)-2-methylbenzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.544479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8958842
• LogD (pH = 7.4): 0.8294203
• Log P: 1.1317397
• 摩尔折射率: 99.8787 cm^3
• 极化性: 37.81517 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5