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

• ChemBase编号: 701080
• 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)c3c(cc(cc3)C)O)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C15H20N2O4S/c1-10-3-4-11(14(18)7-10)15(19)17-6-5-16(2)12-8-22(20,21)9-13(12)17/h3-4,7,12-13,18H,5-6,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: VAFYFQZWAMNBCK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-hydroxy-4-methylbenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-hydroxy-4-methylbenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-methyl-2-{[(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: 8.272687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6816912
• LogD (pH = 7.4): 0.70282626
• Log P: 0.75810486
• 摩尔折射率: 82.9442 cm^3
• 极化性: 32.720314 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.44
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1