8-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 550114
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1c(nc2n1ccs2)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N5O2S/c1-13-2-4-14(5-3-13)18-15(25-8-9-28-20(25)22-18)11-23-6-7-24-16(12-23)19(27)21-10-17(24)26/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,21,27)
• InChIKey: ZQOOCAFJDUDAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.221773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.053553753
• LogD (pH = 7.4): 1.0185235
• Log P: 1.0831617
• 摩尔折射率: 118.049 cm^3
• 极化性: 41.904293 Å^3
• 极化表面积: 69.95 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: 2.18
• LOG S: -3.94
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3