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

• ChemBase编号: 795316
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(CC)cccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1CC
• InChI: InChI=1S/C17H24N2O4S/c1-2-13-5-3-4-6-14(13)17(21)19-8-7-18(9-10-20)15-11-24(22,23)12-16(15)19/h3-6,15-16,20H,2,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: OFMNCHMMQWXPPS-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.102247015
• LogD (pH = 7.4): 0.16527113
• Log P: 0.1661368
• 摩尔折射率: 91.8566 cm^3
• 极化性: 36.398777 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.14
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4