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

• ChemBase编号: 431193
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N2O4S/c21-15-6-1-3-13(9-15)10-19-7-8-20(18(22)14-4-2-5-14)17-12-25(23,24)11-16(17)19/h1,3,6,9,14,16-17,21H,2,4-5,7-8,10-12H2/t16-,17+/m0/s1
• InChIKey: RBMUYAWEZDMOAG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65037364
• LogD (pH = 7.4): 0.6846923
• Log P: 0.689347
• 摩尔折射率: 93.8453 cm^3
• 极化性: 37.78299 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: 0.78
• LOG S: -1.94
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3