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

• ChemBase编号: 403607
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(Oc4ccccc4)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C20H22N2O4S/c1-21-11-12-22(18-14-27(24,25)13-17(18)21)20(23)16-9-5-6-10-19(16)26-15-7-3-2-4-8-15/h2-10,17-18H,11-14H2,1H3/t17-,18+/m1/s1
• InChIKey: JXKIIDVVEPFLAO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(2-phenoxybenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(2-phenoxybenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-(2-phenoxybenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3280003
• LogD (pH = 7.4): 1.3975728
• Log P: 1.398536
• 摩尔折射率: 102.1629 cm^3
• 极化性: 40.634766 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3