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

• ChemBase编号: 489469
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c4c(ccc3OCCC)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CCCOc1ccc2c(c1CN1CCN([C@H]3[C@@H]1CS(=O)(=O)C3)C)cccc2
• InChI: InChI=1S/C21H28N2O3S/c1-3-12-26-21-9-8-16-6-4-5-7-17(16)18(21)13-23-11-10-22(2)19-14-27(24,25)15-20(19)23/h4-9,19-20H,3,10-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: ZJSFXTXQASIXIN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[(2-propoxynaphthalen-1-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[(2-propoxynaphthalen-1-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(2-propoxy-1-naphthyl)methyl]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): 1.3247782
• LogD (pH = 7.4): 2.2136564
• Log P: 2.252789
• 摩尔折射率: 107.779 cm^3
• 极化性: 44.53852 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: 2.56
• LOG S: -3.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5