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

• ChemBase编号: 382521
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCCOc1ccccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCCOc1ccccc1
• InChI: InChI=1S/C18H28N2O4S/c21-12-11-20-10-9-19(17-14-25(22,23)15-18(17)20)8-4-5-13-24-16-6-2-1-3-7-16/h1-3,6-7,17-18,21H,4-5,8-15H2/t17-,18+/m0/s1
• InChIKey: ZUALWMMXLAFJIB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(4-phenoxybutyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(4-phenoxybutyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(4-phenoxybutyl)hexahydrothieno[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): -0.7660264
• LogD (pH = 7.4): 0.28705925
• Log P: 0.34845
• 摩尔折射率: 97.3349 cm^3
• 极化性: 39.504154 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8