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

• ChemBase编号: 664679
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(cc3)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N2O3S/c1-15-3-6-17(7-4-15)11-21-9-10-22(12-18-8-5-16(2)25-18)20-14-26(23,24)13-19(20)21/h3-8,19-20H,9-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: NQXKUXJRAOUIIK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(4-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(4-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-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): 1.3713912
• LogD (pH = 7.4): 2.0197942
• Log P: 2.0393555
• 摩尔折射率: 102.7874 cm^3
• 极化性: 40.81281 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: 2.03
• LOG S: -2.66
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4