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

• ChemBase编号: 733981
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)CC)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(c1)CC
• InChI: InChI=1S/C16H24N2O4S2/c1-3-13-8-12(9-23-13)16(19)18-5-4-17(6-7-22-2)14-10-24(20,21)11-15(14)18/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XYYUICMGVCZYFK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-ethylthiophene-3-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethylthiophene-3-carbonyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-3-thienyl)carbonyl]-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.658771
• LogD (pH = 7.4): 0.72128654
• Log P: 0.72214466
• 摩尔折射率: 93.6517 cm^3
• 极化性: 37.028988 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5