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

• ChemBase编号: 449120
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)CC)CCN([C@@H]2C1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(s1)CC
• InChI: InChI=1S/C17H24N2O4S2/c1-3-5-16(20)18-8-9-19(14-11-25(22,23)10-13(14)18)17(21)15-7-6-12(4-2)24-15/h6-7,13-14H,3-5,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: QAQPVQDTKNKYGP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butanoyl-4-(5-ethylthiophene-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butanoyl-4-(5-ethylthiophene-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyryl-4-[(5-ethyl-2-thienyl)carbonyl]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): 1.2735583
• LogD (pH = 7.4): 1.2735585
• Log P: 1.2735585
• 摩尔折射率: 95.8914 cm^3
• 极化性: 37.88288 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.25
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4