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

• ChemBase编号: 772258
• 分子式: C16H22N2O6S
• 平均质量: 370.42068
• 单一同位素质量: 370.11985743
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)OC)O)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C16H22N2O6S/c1-24-15-3-2-11(8-14(15)20)16(21)18-5-4-17(6-7-19)12-9-25(22,23)10-13(12)18/h2-3,8,12-13,19-20H,4-7,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: UIGGGEXUIBCQIT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxy-4-methoxybenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxy-4-methoxybenzoyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.266271
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3124868
• LogD (pH = 7.4): -1.2597151
• Log P: -1.2530898
• 摩尔折射率: 90.6585 cm^3
• 极化性: 36.00778 Å^3
• 极化表面积: 107.38 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: 2
• Log P: -0.59
• LOG S: -2.71
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 4