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

• ChemBase编号: 666768
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(OC)ccc3)O)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H20N2O5S/c1-16-6-7-17(12-9-23(20,21)8-11(12)16)15(19)10-4-3-5-13(22-2)14(10)18/h3-5,11-12,18H,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: OHRVXKRKLBNBRN-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7107935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.016638897
• LogD (pH = 7.4): 0.06548393
• Log P: 0.08701218
• 摩尔折射率: 84.3662 cm^3
• 极化性: 33.512875 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.05
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 2