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

• ChemBase编号: 730769
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(no1)c1occc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H20N4O5S/c20-6-5-18-3-4-19(12-10-25(21,22)9-11(12)18)8-14-16-15(17-24-14)13-2-1-7-23-13/h1-2,7,11-12,20H,3-6,8-10H2/t11-,12+/m1/s1
• InChIKey: JINIYQXRLNJDAE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-6,6-dioxidohexahydrothieno[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): -0.97178906
• LogD (pH = 7.4): -0.7320885
• Log P: -0.72798985
• 摩尔折射率: 99.6304 cm^3
• 极化性: 35.68683 Å^3
• 极化表面积: 112.91 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: 9
• 质子供体: 1
• Log P: 0.03
• LOG S: -0.9
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 5