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

• ChemBase编号: 363355
• 分子式: C14H22N2O5S
• 平均质量: 330.39988
• 单一同位素质量: 330.12494281
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1oc(cc1)CO)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(o1)CO
• InChI: InChI=1S/C14H22N2O5S/c17-6-5-15-3-4-16(7-11-1-2-12(8-18)21-11)14-10-22(19,20)9-13(14)15/h1-2,13-14,17-18H,3-10H2/t13-,14+/m1/s1
• InChIKey: PMNSOOSWSKGDQQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3608425
• LogD (pH = 7.4): -1.9445516
• Log P: -1.9355509
• 摩尔折射率: 80.9696 cm^3
• 极化性: 32.703953 Å^3
• 极化表面积: 94.22 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: 2
• Log P: -1.94
• LOG S: 0.48
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5