(4aS,7aR)-1-(4-hydroxybenzoyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 643550
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)O)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C16H22N2O4S/c1-2-7-17-8-9-18(15-11-23(21,22)10-14(15)17)16(20)12-3-5-13(19)6-4-12/h3-6,14-15,19H,2,7-11H2,1H3/t14-,15+/m1/s1
• InChIKey: XHYGXCFPVAQDKG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-hydroxybenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-hydroxybenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.456588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22408803
• LogD (pH = 7.4): 0.43347156
• Log P: 0.4740138
• 摩尔折射率: 87.1756 cm^3
• 极化性: 34.624104 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.43
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3