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

• ChemBase编号: 511853
• 分子式: C16H22F2N2O4S
• 平均质量: 376.4186864
• 单一同位素质量: 376.12683463
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(OC(F)F)cc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C16H22F2N2O4S/c17-16(18)24-13-3-1-12(2-4-13)9-20-6-5-19(7-8-21)14-10-25(22,23)11-15(14)20/h1-4,14-16,21H,5-11H2/t14-,15+/m1/s1
• InChIKey: GWCHNJFXNPOYSH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[4-(difluoromethoxy)benzyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.038204994
• LogD (pH = 7.4): 0.6015837
• Log P: 0.6206381
• 摩尔折射率: 88.3574 cm^3
• 极化性: 35.372093 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.09
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6