(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 504213
• 分子式: C20H25FN2O3S
• 平均质量: 392.4875032
• 单一同位素质量: 392.15699189
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)F)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H25FN2O3S/c1-14-9-16(4-6-18(14)21)10-22-7-8-23(11-17-5-3-15(2)26-17)20-13-27(24,25)12-19(20)22/h3-6,9,19-20H,7-8,10-13H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XFRGKILMOWQUNM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-4-[(5-methyl-2-furyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6750683
• LogD (pH = 7.4): 2.1701124
• Log P: 2.1820576
• 摩尔折射率: 103.0038 cm^3
• 极化性: 40.49899 Å^3
• 极化表面积: 53.76 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: 2.08
• LOG S: -2.83
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4