8-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 679536
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(C(=O)N2CC3N(C(=O)CNC3=O)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCN2C(C1)C(=O)NCC2=O)C
• InChI: InChI=1S/C14H18N4O3S/c1-3-10-16-8(2)12(22-10)14(21)17-4-5-18-9(7-17)13(20)15-6-11(18)19/h9H,3-7H2,1-2H3,(H,15,20)
• InChIKey: HOVZTLWLEUZYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.714676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.100615
• LogD (pH = 7.4): -1.1007301
• Log P: -1.1005428
• 摩尔折射率: 79.8924 cm^3
• 极化性: 30.336826 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.03
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2