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

• ChemBase编号: 414424
• 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)CCc3ccc(cc3)O)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C17H24N2O5S/c20-10-9-18-7-8-19(16-12-25(23,24)11-15(16)18)17(22)6-3-13-1-4-14(21)5-2-13/h1-2,4-5,15-16,20-21H,3,6-12H2/t15-,16+/m1/s1
• InChIKey: LKZCUPIOEFQAAD-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7522636
• LogD (pH = 7.4): -0.6751871
• Log P: -0.6706845
• 摩尔折射率: 92.8477 cm^3
• 极化性: 37.322605 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.78
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5