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

• ChemBase编号: 331428
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(c3ccccc3)c3ccccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c1-22-12-13-23(19-15-27(25,26)14-18(19)22)21(24)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20H,12-15H2,1H3/t18-,19+/m1/s1
• InChIKey: BUBADYUVDCEVDJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,2-diphenylacetyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,2-diphenylacetyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(diphenylacetyl)-4-methyloctahydrothieno[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): 1.4490807
• LogD (pH = 7.4): 1.5536935
• Log P: 1.5552044
• 摩尔折射率: 104.643 cm^3
• 极化性: 41.941162 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.01
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3