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

• ChemBase编号: 554484
• 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(Cc3oc(c(c3)C)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1cc(oc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O3S/c1-15-10-18(25-16(15)2)12-22-9-8-21(11-17-6-4-3-5-7-17)19-13-26(23,24)14-20(19)22/h3-7,10,19-20H,8-9,11-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: ZKTJIFNGGRGREN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(4,5-dimethylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(4,5-dimethylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(4,5-dimethyl-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): 1.3409832
• LogD (pH = 7.4): 2.0180287
• Log P: 2.0393555
• 摩尔折射率: 102.7874 cm^3
• 极化性: 40.81169 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