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

• ChemBase编号: 853325
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(OCC)ccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)OCC
• InChI: InChI=1S/C17H24N2O5S/c1-2-24-14-5-3-4-13(10-14)17(21)19-7-6-18(8-9-20)15-11-25(22,23)12-16(15)19/h3-5,10,15-16,20H,2,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: FLHYHBRQFZUQMY-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.35

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6519643
• LogD (pH = 7.4): -0.59351504
• Log P: -0.5927166
• 摩尔折射率: 93.4262 cm^3
• 极化性: 37.18275 Å^3
• 极化表面积: 87.15 Å^2