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

• ChemBase编号: 667188
• 分子式: C15H20F2N2O3S
• 平均质量: 346.3927064
• 单一同位素质量: 346.11626995
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(cc(c1)F)F)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C15H20F2N2O3S/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: XIHQRZUKRYFWPW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,5-difluorophenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,5-difluorophenyl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(3,5-difluorobenzyl)-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): -0.31432655
• LogD (pH = 7.4): 0.12707509
• Log P: 0.13695496
• 摩尔折射率: 82.3181 cm^3
• 极化性: 32.752277 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: 0.22
• LOG S: -0.91
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4