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

• ChemBase编号: 526623
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)C)F)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C17H23FN2O4S/c1-12-3-4-13(14(18)9-12)17(21)20-6-5-19(7-8-24-2)15-10-25(22,23)11-16(15)20/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: KLNRVKKKNPTXPC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-fluoro-4-methylbenzoyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-fluoro-4-methylbenzoyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-fluoro-4-methylbenzoyl)-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): 0.44629744
• LogD (pH = 7.4): 0.5065714
• Log P: 0.5073966
• 摩尔折射率: 92.2232 cm^3
• 极化性: 36.20322 Å^3
• 极化表面积: 66.92 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: 0
• Log P: -0.46
• LOG S: -2.82
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4