(4aS,7aR)-1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 721670
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1nc(nn1C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc(nn1C)C)C(C)C
• InChI: InChI=1S/C15H25N5O3S/c1-10(2)15(21)20-6-5-19(7-14-16-11(3)17-18(14)4)12-8-24(22,23)9-13(12)20/h10,12-13H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: FOOYUKMEGZQANV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.55806136
• LogD (pH = 7.4): -0.5567689
• Log P: -0.55675244
• 摩尔折射率: 101.0945 cm^3
• 极化性: 35.57344 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.08
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3