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

• ChemBase编号: 501894
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(O)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C15H20N2O4S/c1-16-6-7-17(13-10-22(20,21)9-12(13)16)15(19)8-11-4-2-3-5-14(11)18/h2-5,12-13,18H,6-10H2,1H3/t12-,13+/m1/s1
• InChIKey: GIVOIADTAVUVGC-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5356599
• LogD (pH = 7.4): -0.43230572
• Log P: -0.42515117
• 摩尔折射率: 81.9544 cm^3
• 极化性: 33.000687 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.25
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2