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

• ChemBase编号: 359335
• 分子式: C13H20N4O5S2
• 平均质量: 376.4517
• 单一同位素质量: 376.08751176
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3oc(nn3)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C13H20N4O5S2/c1-9-14-15-13(22-9)23-6-12(19)17-3-2-16(4-5-18)10-7-24(20,21)8-11(10)17/h10-11,18H,2-8H2,1H3/t10-,11+/m1/s1
• InChIKey: NOPMCPBDOCQBNL-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{2-[(5-methyl-1,3,4-oxadiazol-2-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-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592065
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9025903
• LogD (pH = 7.4): -2.866298
• Log P: -2.8658152
• 摩尔折射率: 88.7889 cm^3
• 极化性: 35.002514 Å^3
• 极化表面积: 116.84 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: 8
• 质子供体: 1
• Log P: -1.4
• LOG S: -2.06
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5