(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 578523
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)F)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C17H25FN2O3S/c1-13-9-14(3-4-15(13)18)10-20-6-5-19(7-8-23-2)16-11-24(21,22)12-17(16)20/h3-4,9,16-17H,5-8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: BPSARDQVJJQUNV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46765274
• LogD (pH = 7.4): 1.1303725
• Log P: 1.150801
• 摩尔折射率: 91.8941 cm^3
• 极化性: 36.66066 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5