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

• ChemBase编号: 636087
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)CC(C)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-14(2)11-15-3-5-16(6-4-15)19(23)21-8-7-20(9-10-22)17-12-26(24,25)13-18(17)21/h3-6,14,17-18,22H,7-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: WZYQEFFBZLGTBP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(2-methylpropyl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(2-methylpropyl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(4-isobutylbenzoyl)-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): 0.8331284
• LogD (pH = 7.4): 0.8968486
• Log P: 0.89772457
• 摩尔折射率: 101.0062 cm^3
• 极化性: 40.067413 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.09
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5