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

• ChemBase编号: 336385
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: c1(C(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3NCC2)sc(nc1C)C(C)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C14H21N3O3S2/c1-8(2)13-16-9(3)12(21-13)14(18)17-5-4-15-10-6-22(19,20)7-11(10)17/h8,10-11,15H,4-7H2,1-3H3/t10-,11+/m0/s1
• InChIKey: JRDCURYVQSFILP-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[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: (4aR,7aS)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-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): -0.9202176
• LogD (pH = 7.4): -0.21857841
• Log P: -0.19560994
• 摩尔折射率: 83.8535 cm^3
• 极化性: 33.55916 Å^3
• 极化表面积: 79.37 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: -0.56
• LOG S: -2.54
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 2