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

• ChemBase编号: 431266
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)C)OC)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H26N2O5S/c1-12(2)18(22)20-7-8-21(16-11-27(24,25)10-15(16)20)19(23)14-6-5-13(3)9-17(14)26-4/h5-6,9,12,15-16H,7-8,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: ACCINSSQTQKXJA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxy-4-methylbenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxy-4-methylbenzoyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-(2-methoxy-4-methylbenzoyl)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): 0.7244149
• LogD (pH = 7.4): 0.72441536
• Log P: 0.72441536
• 摩尔折射率: 100.8991 cm^3
• 极化性: 39.857742 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.67
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3