(4aS,7aR)-1-(2,4-dimethylbenzoyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 597162
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)C)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C20H28N2O3S/c1-14(2)7-8-21-9-10-22(19-13-26(24,25)12-18(19)21)20(23)17-6-5-15(3)11-16(17)4/h5-7,11,18-19H,8-10,12-13H2,1-4H3/t18-,19+/m1/s1
• InChIKey: ANRCRYIEXSIKFJ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.54
• LOG S: -4.11
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.1880882
• LogD (pH = 7.4): 2.2849517
• Log P: 2.2863376
• 摩尔折射率: 105.1227 cm^3
• 极化性: 40.9501 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
• 质子受体: 4
• 质子供体: 0