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

• ChemBase编号: 718617
• 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)CCOc3ccccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H24N2O5S/c20-10-9-18-7-8-19(16-13-25(22,23)12-15(16)18)17(21)6-11-24-14-4-2-1-3-5-14/h1-5,15-16,20H,6-13H2/t15-,16+/m1/s1
• InChIKey: PZYCEZQXMANUFP-CVEARBPZSA-N

名称和登记号

名称

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

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): -0.9736479
• LogD (pH = 7.4): -0.89323914
• Log P: -0.89211136
• 摩尔折射率: 92.2054 cm^3
• 极化性: 37.39414 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6