(4aR,7aS)-1-(2-hydroxyethyl)-4-[(6-methylquinolin-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 381033
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c4c(nccc4)ccc3C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C19H25N3O3S/c1-14-4-5-17-15(3-2-6-20-17)16(14)11-22-8-7-21(9-10-23)18-12-26(24,25)13-19(18)22/h2-6,18-19,23H,7-13H2,1H3/t18-,19+/m1/s1
• InChIKey: OHHXJTWLSDNCSK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(6-methylquinolin-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(6-methylquinolin-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(6-methylquinolin-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.28
• 极化表面积: 73.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6614424
• LogD (pH = 7.4): 0.45083326
• Log P: 0.5226271
• 摩尔折射率: 100.8478 cm^3
• 极化性: 41.662254 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4