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

• ChemBase编号: 480099
• 分子式: C13H21N5O4S2
• 平均质量: 375.46694
• 单一同位素质量: 375.10349618
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3n(cnn3)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C13H21N5O4S2/c1-16-9-14-15-13(16)23-6-12(20)18-3-2-17(4-5-19)10-7-24(21,22)8-11(10)18/h9-11,19H,2-8H2,1H3/t10-,11+/m1/s1
• InChIKey: JRPQPSAYDUUDNJ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8642302
• LogD (pH = 7.4): -2.826074
• Log P: -2.825565
• 摩尔折射率: 91.4903 cm^3
• 极化性: 35.756626 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.44
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 5