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

• ChemBase编号: 739163
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)19(22)21-8-7-20(16-11-26(23,24)12-17(16)21)10-15-6-5-14(3)9-18(15)25-4/h5-6,9,13,16-17H,7-8,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: TUEYUTBSSXIGFS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3165805
• LogD (pH = 7.4): 1.3671355
• Log P: 1.3678197
• 摩尔折射率: 100.57 cm^3
• 极化性: 40.334118 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4