(4aS,7aR)-1-[3-(4-hydroxyphenyl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 613863
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ccc(cc3)O)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccc(cc1)O)C
• InChI: InChI=1S/C20H28N2O4S/c1-15(2)9-10-21-11-12-22(19-14-27(25,26)13-18(19)21)20(24)8-5-16-3-6-17(23)7-4-16/h3-4,6-7,9,18-19,23H,5,8,10-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: NVJNQSMKYDWSRW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(4-hydroxyphenyl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(4-hydroxyphenyl)propanoyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{3-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2614774
• LogD (pH = 7.4): 1.3755664
• Log P: 1.3806636
• 摩尔折射率: 105.6736 cm^3
• 极化性: 41.934074 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: 2.38
• LOG S: -3.51
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5