(4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 581132
• 分子式: C14H18N2O6S
• 平均质量: 342.36752
• 单一同位素质量: 342.08855731
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3occc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C14H18N2O6S/c17-6-5-15-3-4-16(11-9-23(20,21)8-10(11)15)14(19)13(18)12-2-1-7-22-12/h1-2,7,10-11,17H,3-6,8-9H2/t10-,11+/m1/s1
• InChIKey: QCXFXFMFOPPZJU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(2-furyl)-2-[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanone

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): -1.8816751
• LogD (pH = 7.4): -1.8720716
• Log P: -1.8719479
• 摩尔折射率: 79.5468 cm^3
• 极化性: 31.933437 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.42
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4