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

• ChemBase编号: 488470
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1occc1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccco1)C
• InChI: InChI=1S/C16H24N2O4S/c1-12(2)8-16(19)18-6-5-17(9-13-4-3-7-22-13)14-10-23(20,21)11-15(14)18/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZZDBMEPGCGPERG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(furan-2-ylmethyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(furan-2-ylmethyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-furylmethyl)-4-(3-methylbutanoyl)octahydrothieno[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): 0.2163631
• LogD (pH = 7.4): 0.2603274
• Log P: 0.2609177
• 摩尔折射率: 86.0316 cm^3
• 极化性: 34.79239 Å^3
• 极化表面积: 70.83 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: 1.15
• LOG S: -2.67
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4