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

• ChemBase编号: 422306
• 分子式: C18H24N2O3S2
• 平均质量: 380.52476
• 单一同位素质量: 380.12283464
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c(sc4c3cccc4)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C18H24N2O3S2/c1-13-15(14-4-2-3-5-18(14)24-13)10-20-7-6-19(8-9-21)16-11-25(22,23)12-17(16)20/h2-5,16-17,21H,6-12H2,1H3/t16-,17+/m1/s1
• InChIKey: GISBOONDGCSZLG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2-methyl-1-benzothien-3-yl)methyl]-6,6-dioxidohexahydrothieno[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): 0.11266135
• LogD (pH = 7.4): 1.2877637
• Log P: 1.3734367
• 摩尔折射率: 100.2817 cm^3
• 极化性: 41.20973 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4