(4aR,7aS)-1-(2-hydroxyethyl)-4-(5-methylthiophene-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 450837
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C14H20N2O4S2/c1-10-2-3-13(21-10)14(18)16-5-4-15(6-7-17)11-8-22(19,20)9-12(11)16/h2-3,11-12,17H,4-9H2,1H3/t11-,12+/m1/s1
• InChIKey: PBPOUXXRSNZHCR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(5-methylthiophene-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(5-methylthiophene-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(5-methyl-2-thienyl)carbonyl]-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): -0.26447985
• LogD (pH = 7.4): -0.2335204
• Log P: -0.23311107
• 摩尔折射率: 84.1606 cm^3
• 极化性: 33.311882 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.21
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3