8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 390277
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C)C
• InChI: InChI=1S/C15H23N5O2S/c1-4-16-15-17-10(2)12(23-15)14(22)20-8-7-19-6-5-18(3)13(21)11(19)9-20/h11H,4-9H2,1-3H3,(H,16,17)
• InChIKey: PXHXBEAMDRZHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 15.340022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31877285
• LogD (pH = 7.4): -0.28680268
• Log P: -0.28637955
• 摩尔折射率: 90.4561 cm^3
• 极化性: 33.62467 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3