(4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(thiophen-2-yl)butanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 740406
• 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)CCCc3sccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C16H24N2O4S2/c19-9-8-17-6-7-18(15-12-24(21,22)11-14(15)17)16(20)5-1-3-13-4-2-10-23-13/h2,4,10,14-15,19H,1,3,5-9,11-12H2/t14-,15+/m1/s1
• InChIKey: LBBJMLXKTLARSG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(thiophen-2-yl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(thiophen-2-yl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-[4-(2-thienyl)butanoyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.091206
• LogD (pH = 7.4): -0.010796944
• Log P: -0.009669161
• 摩尔折射率: 92.5117 cm^3
• 极化性: 37.232044 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.78
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6