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

• ChemBase编号: 706332
• 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]2[C@H](N(C(=O)C(C)C)CCN2C(=O)c2sc(cc2)CC)C1
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C17H24N2O4S2/c1-4-12-5-6-15(24-12)17(21)19-8-7-18(16(20)11(2)3)13-9-25(22,23)10-14(13)19/h5-6,11,13-14H,4,7-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: JRJPRNJYIMQWPX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-ethylthiophene-2-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethylthiophene-2-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-2-thienyl)carbonyl]-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): 1.3719757
• LogD (pH = 7.4): 1.371976
• Log P: 1.371976
• 摩尔折射率: 95.8649 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.1
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3