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

• ChemBase编号: 407623
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c(ncs3)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C14H21N3O3S2/c1-10-13(21-9-15-10)3-4-14(18)17-6-5-16(2)11-7-22(19,20)8-12(11)17/h9,11-12H,3-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: NGQRVDQGTQOZSC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]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): -0.8668732
• LogD (pH = 7.4): -0.75602674
• Log P: -0.7544148
• 摩尔折射率: 84.3125 cm^3
• 极化性: 33.82377 Å^3
• 极化表面积: 70.58 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: -0.12
• LOG S: -2.91
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3