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

• ChemBase编号: 862381
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cocc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cocc1)C(C)C
• InChI: InChI=1S/C15H20N2O5S/c1-10(2)14(18)16-4-5-17(15(19)11-3-6-22-7-11)13-9-23(20,21)8-12(13)16/h3,6-7,10,12-13H,4-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: YSVZRKFLKIYQGI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(furan-3-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(furan-3-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(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): -0.4910897
• LogD (pH = 7.4): -0.49108925
• Log P: -0.49108925
• 摩尔折射率: 81.9081 cm^3
• 极化性: 32.523422 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: -0.23
• LOG S: -2.8
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2