8-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 834877
• 分子式: C19H17N5O3S
• 平均质量: 395.43498
• 单一同位素质量: 395.10521043
• SMILES: n12c(C(=O)N3CC4N(C(=O)CNC4=O)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C19H17N5O3S/c25-16-8-20-17(26)14-10-22(6-7-23(14)16)18(27)15-11-28-19-21-13(9-24(15)19)12-4-2-1-3-5-12/h1-5,9,11,14H,6-8,10H2,(H,20,26)
• InChIKey: SZWBQMHSMNGQJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.901927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07525686
• LogD (pH = 7.4): -0.07380522
• Log P: -0.07366403
• 摩尔折射率: 113.3369 cm^3
• 极化性: 39.663727 Å^3
• 极化表面积: 87.02 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: -0.66
• LOG S: -2.83
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 2