(4aR,7aS)-1-methyl-4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 584464
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H23N3O2S2/c1-13-5-3-4-6-15(13)18-19-9-14(24-18)10-21-8-7-20(2)16-11-25(22,23)12-17(16)21/h3-6,9,16-17H,7-8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: WPHSLKBCLBSAHJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3470318
• LogD (pH = 7.4): 1.8584477
• Log P: 1.871077
• 摩尔折射率: 110.7283 cm^3
• 极化性: 40.64404 Å^3
• 极化表面积: 53.51 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3