(4aR,7aS)-1-methyl-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 698311
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)sc(nc1C)C(C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H23N3O3S2/c1-9(2)14-16-10(3)13(22-14)15(19)18-6-5-17(4)11-7-23(20,21)8-12(11)18/h9,11-12H,5-8H2,1-4H3/t11-,12+/m1/s1
• InChIKey: BVHWGLRZOYINBN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-methyloctahydrothieno[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): 0.15296558
• LogD (pH = 7.4): 0.18698657
• Log P: 0.187438
• 摩尔折射率: 89.1482 cm^3
• 极化性: 35.386196 Å^3
• 极化表面积: 70.58 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: 0
• Log P: -0.07
• LOG S: -3.06
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2