(4aR,7aS)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 420705
• 分子式: C18H18N4O3S2
• 平均质量: 402.49052
• 单一同位素质量: 402.08203246
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2NCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H18N4O3S2/c23-17(21-7-6-19-14-10-27(24,25)11-16(14)21)15-9-26-18-20-13(8-22(15)18)12-4-2-1-3-5-12/h1-5,8-9,14,16,19H,6-7,10-11H2/t14-,16+/m0/s1
• InChIKey: JARURCXXBHYGCB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43783578
• LogD (pH = 7.4): 0.26529613
• Log P: 0.28828257
• 摩尔折射率: 112.7235 cm^3
• 极化性: 41.084866 Å^3
• 极化表面积: 83.78 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: 1
• Log P: 1.09
• LOG S: -3.06
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 2