(4aS,7aR)-1-[2-(2,5-dimethylphenyl)acetyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 701405
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(ccc(c3)C)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C20H30N2O3S/c1-14(2)11-21-7-8-22(19-13-26(24,25)12-18(19)21)20(23)10-17-9-15(3)5-6-16(17)4/h5-6,9,14,18-19H,7-8,10-13H2,1-4H3/t18-,19+/m1/s1
• InChIKey: QTZGGYYURDLRPZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2,5-dimethylphenyl)acetyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2,5-dimethylphenyl)acetyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,5-dimethylphenyl)acetyl]-4-isobutyloctahydrothieno[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): 1.6307229
• LogD (pH = 7.4): 2.1371417
• Log P: 2.1495602
• 摩尔折射率: 103.8001 cm^3
• 极化性: 41.40648 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.54
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4