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

• ChemBase编号: 350552
• 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)c3cc(c4c(C)cccc4)ccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3S/c1-15-6-3-4-9-18(15)16-7-5-8-17(12-16)21(24)23-11-10-22(2)19-13-27(25,26)14-20(19)23/h3-9,12,19-20H,10-11,13-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: BAOFIWUGRVRMAT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[3-(2-methylphenyl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[3-(2-methylphenyl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(2'-methyl-3-biphenylyl)carbonyl]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): 1.9747126
• LogD (pH = 7.4): 2.0577276
• Log P: 2.0588956
• 摩尔折射率: 106.0995 cm^3
• 极化性: 43.00147 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.64
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2