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

• ChemBase编号: 682350
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C16H22N2O5S/c1-11(19)18-6-5-17(13-9-24(21,22)10-14(13)18)8-12-3-4-16(23-2)15(20)7-12/h3-4,7,13-14,20H,5-6,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FCTQFWSKDGOIHP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7171087
• LogD (pH = 7.4): -0.6945274
• Log P: -0.6926891
• 摩尔折射率: 88.3083 cm^3
• 极化性: 35.544895 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.71
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3