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

• ChemBase编号: 522083
• 分子式: C16H22ClFN2O3S
• 平均质量: 376.8738832
• 单一同位素质量: 376.10236947
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)Cl)F)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H22ClFN2O3S/c1-23-7-6-19-4-5-20(16-11-24(21,22)10-15(16)19)9-12-2-3-13(17)14(18)8-12/h2-3,8,15-16H,4-7,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: YWESHAIHJDINMJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chloro-3-fluorobenzyl)-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): 0.7001464
• LogD (pH = 7.4): 1.228075
• Log P: 1.2414242
• 摩尔折射率: 91.6577 cm^3
• 极化性: 36.84624 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: 0.85
• LOG S: -1.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5