(4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 348581
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C(C)C)CC2)CS(=O)(=O)C3)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(oc1C)C)C(C)C
• InChI: InChI=1S/C17H24N2O5S/c1-10(2)16(20)18-5-6-19(15-9-25(22,23)8-14(15)18)17(21)13-7-11(3)24-12(13)4/h7,10,14-15H,5-6,8-9H2,1-4H3/t14-,15+/m1/s1
• InChIKey: WTBZADPTHPARIS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-dimethyl-3-furoyl)-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): -0.0919671
• LogD (pH = 7.4): -0.091966614
• Log P: -0.09196661
• 摩尔折射率: 92.2075 cm^3
• 极化性: 36.029118 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2