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

• ChemBase编号: 324936
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(O)ccc3)CCN2Cc2cnccc2)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O3S/c23-17-5-1-3-15(9-17)11-21-7-8-22(12-16-4-2-6-20-10-16)19-14-26(24,25)13-18(19)21/h1-6,9-10,18-19,23H,7-8,11-14H2/t18-,19+/m0/s1
• InChIKey: VFDNVZHIDKIQJB-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2891781
• LogD (pH = 7.4): 0.7307512
• Log P: 0.7448885
• 摩尔折射率: 100.0296 cm^3
• 极化性: 40.12571 Å^3
• 极化表面积: 73.74 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: -0.28
• LOG S: 0.43
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4