(4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 539321
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(O)ccc3)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H24N2O4S/c1-14-5-6-17(25-14)11-21-8-7-20(10-15-3-2-4-16(22)9-15)18-12-26(23,24)13-19(18)21/h2-6,9,18-19,22H,7-8,10-13H2,1H3/t18-,19+/m0/s1
• InChIKey: DQNZSWGCMNVUBC-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74104065
• LogD (pH = 7.4): 1.2072606
• Log P: 1.2223688
• 摩尔折射率: 99.7271 cm^3
• 极化性: 39.667606 Å^3
• 极化表面积: 73.99 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.07
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4