(4aS,7aR)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 728512
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(C#CC(O)(C)C)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C17H22N2O5S/c1-17(2,21)7-6-12-4-5-15(24-12)16(20)19-9-8-18(3)13-10-25(22,23)11-14(13)19/h4-5,13-14,21H,8-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: FSTCCZFVLGCPFP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methyl-4-(5-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-furyl)-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7654469
• LogD (pH = 7.4): -0.71849054
• Log P: -0.71785754
• 摩尔折射率: 89.6953 cm^3
• 极化性: 35.998116 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.28
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3