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

• ChemBase编号: 673386
• 分子式: C17H21ClN2O4S
• 平均质量: 384.87764
• 单一同位素质量: 384.09105584
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3c(Cl)cccc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C17H21ClN2O4S/c1-11(2)16(21)19-7-8-20(15-10-25(23,24)9-14(15)19)17(22)12-5-3-4-6-13(12)18/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: DMYBTUXNJAOLEZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-chlorobenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-chlorobenzoyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chlorobenzoyl)-4-isobutyryloctahydrothieno[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): 0.9727094
• LogD (pH = 7.4): 0.9727099
• Log P: 0.9727099
• 摩尔折射率: 94.1995 cm^3
• 极化性: 37.492817 Å^3
• 极化表面积: 74.76 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: 1.07
• LOG S: -2.92
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2