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

• ChemBase编号: 370096
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(C(=O)C)ccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H22N2O5S/c1-12(21)13-3-2-4-14(9-13)17(22)19-6-5-18(7-8-20)15-10-25(23,24)11-16(15)19/h2-4,9,15-16,20H,5-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: AMJJWXZVYIFBJA-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2455409
• LogD (pH = 7.4): -1.2343503
• Log P: -1.2342057
• 摩尔折射率: 92.6172 cm^3
• 极化性: 36.56779 Å^3
• 极化表面积: 94.99 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: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.46
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4