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

• ChemBase编号: 353158
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cocc3)CCN2C(=O)C(CC)CC)C1
• Canonical SMILES: CCC(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccoc1)CC
• InChI: InChI=1S/C17H24N2O5S/c1-3-12(4-2)16(20)18-6-7-19(17(21)13-5-8-24-9-13)15-11-25(22,23)10-14(15)18/h5,8-9,12,14-15H,3-4,6-7,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JCIHROYNAHNOOP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-ethylbutanoyl)-4-(furan-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-ethylbutanoyl)-4-(furan-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-ethylbutanoyl)-4-(3-furoyl)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): 0.3980468
• LogD (pH = 7.4): 0.39804807
• Log P: 0.39804807
• 摩尔折射率: 91.1101 cm^3
• 极化性: 36.172363 Å^3
• 极化表面积: 87.9 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: 0.83
• LOG S: -2.6
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4