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

• ChemBase编号: 819740
• 分子式: C15H20Cl2N2O3S
• 平均质量: 379.3019
• 单一同位素质量: 378.05716887
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(cc(c1)Cl)Cl)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H20Cl2N2O3S/c16-12-5-11(6-13(17)7-12)8-19-2-1-18(3-4-20)14-9-23(21,22)10-15(14)19/h5-7,14-15,20H,1-4,8-10H2/t14-,15+/m1/s1
• InChIKey: OFBJDKBKUBWIBG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,5-dichlorophenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,5-dichlorophenyl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(3,5-dichlorobenzyl)-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): 0.5946037
• LogD (pH = 7.4): 1.0492741
• Log P: 1.0596404
• 摩尔折射率: 91.4949 cm^3
• 极化性: 37.107906 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: 1.28
• LOG S: -2.05
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4