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

• ChemBase编号: 657212
• 分子式: C15H20ClFN2O3S
• 平均质量: 362.8473032
• 单一同位素质量: 362.08671941
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc(cc1)Cl)F)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C15H20ClFN2O3S/c16-12-2-1-11(13(17)7-12)8-19-4-3-18(5-6-20)14-9-23(21,22)10-15(14)19/h1-2,7,14-15,20H,3-6,8-10H2/t14-,15+/m1/s1
• InChIKey: INWRFFQSUCVLTL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(4-chloro-2-fluorobenzyl)-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): 0.18880637
• LogD (pH = 7.4): 0.58980745
• Log P: 0.5982977
• 摩尔折射率: 86.9065 cm^3
• 极化性: 34.928116 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: 0.29
• LOG S: -1.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4