4-(2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 403977
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)Cc1c(=O)[nH][nH]c(=O)c1)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C14H19N5O4/c1-17-2-3-18-4-5-19(8-10(18)14(17)23)12(21)7-9-6-11(20)15-16-13(9)22/h6,10H,2-5,7-8H2,1H3,(H,15,20)(H,16,22)
• InChIKey: ZUHJHUROWDCCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.055062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1838636
• LogD (pH = 7.4): -3.0505915
• Log P: -3.04773
• 摩尔折射率: 80.4171 cm^3
• 极化性: 30.604334 Å^3
• 极化表面积: 102.06 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: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.81
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 2