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

• ChemBase编号: 440429
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1oc(nn1)c1ccccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H22N4O4S/c22-9-8-20-6-7-21(15-12-26(23,24)11-14(15)20)10-16-18-19-17(25-16)13-4-2-1-3-5-13/h1-5,14-15,22H,6-12H2/t14-,15+/m1/s1
• InChIKey: PVVLBFCKSWLRJW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.340934
• LogD (pH = 7.4): -1.073805
• Log P: -1.0690725
• 摩尔折射率: 107.2395 cm^3
• 极化性: 38.718834 Å^3
• 极化表面积: 99.77 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: -0.48
• LOG S: -0.54
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5