(4aS,7aR)-1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 674261
• 分子式: C16H23ClN2O4S
• 平均质量: 374.88282
• 单一同位素质量: 374.10670591
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(c(c1)OCC)O)Cl)C
• Canonical SMILES: CCOc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C)cc(c1O)Cl
• InChI: InChI=1S/C16H23ClN2O4S/c1-3-23-15-7-11(6-12(17)16(15)20)8-19-5-4-18(2)13-9-24(21,22)10-14(13)19/h6-7,13-14,20H,3-5,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: BAEBERXKSYPNDA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.466583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44973046
• LogD (pH = 7.4): 0.9899921
• Log P: 1.0412692
• 摩尔折射率: 93.5905 cm^3
• 极化性: 37.739758 Å^3
• 极化表面积: 70.08 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.47
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4