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

• ChemBase编号: 620769
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1oc(Sc2n(cnn2)C)cc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H21N5O3S2/c1-18-5-6-20(13-9-25(21,22)8-12(13)18)7-11-3-4-14(23-11)24-15-17-16-10-19(15)2/h3-4,10,12-13H,5-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: KMGRVDQKSOWCDY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)octahydrothieno[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): -0.72517616
• LogD (pH = 7.4): -0.30034754
• Log P: -0.29105538
• 摩尔折射率: 97.4623 cm^3
• 极化性: 38.133488 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.23
• LOG S: -0.79
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4