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

• ChemBase编号: 481209
• 分子式: C14H26N2O4S
• 平均质量: 318.43224
• 单一同位素质量: 318.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC(C)(C)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C14H26N2O4S/c1-14(2,3)8-13(18)16-5-4-15(6-7-17)11-9-21(19,20)10-12(11)16/h11-12,17H,4-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: SPTYPQKUQUTBGN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,3-dimethylbutanoyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,3-dimethylbutanoyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(3,3-dimethylbutanoyl)-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): -0.9953941
• LogD (pH = 7.4): -0.91498476
• Log P: -0.913857
• 摩尔折射率: 79.7955 cm^3
• 极化性: 32.645954 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: 0.47
• LOG S: -1.92
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4