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

• ChemBase编号: 401906
• 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)c3cc(sc3)CCC)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C17H24N2O4S2/c1-3-5-13-8-12(9-24-13)17(21)19-7-6-18(16(20)4-2)14-10-25(22,23)11-15(14)19/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: FSCKGWMFSVUQON-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-(5-propylthiophene-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-(5-propylthiophene-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propionyl-4-[(5-propyl-3-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): 1.1411188
• LogD (pH = 7.4): 1.141119
• Log P: 1.141119
• 摩尔折射率: 96.1073 cm^3
• 极化性: 37.877636 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: 1.26
• LOG S: -3.08
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4