(4aR,7aS)-1-(2-hydroxyethyl)-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 737868
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(n2cncc2)cc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H24N4O3S/c23-10-9-20-7-8-21(18-13-26(24,25)12-17(18)20)11-15-1-3-16(4-2-15)22-6-5-19-14-22/h1-6,14,17-18,23H,7-13H2/t17-,18+/m1/s1
• InChIKey: SGCRRTYRLQNITA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{[4-(imidazol-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[4-(1H-imidazol-1-yl)benzyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6947838
• LogD (pH = 7.4): -0.44977576
• Log P: -0.38528442
• 摩尔折射率: 109.8337 cm^3
• 极化性: 40.376465 Å^3
• 极化表面积: 78.67 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -0.8
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5