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

• ChemBase编号: 830669
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(ccc3)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1cccc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-16-6-5-9-18(21-16)13-23-11-10-22(12-17-7-3-2-4-8-17)19-14-26(24,25)15-20(19)23/h2-9,19-20H,10-15H2,1H3/t19-,20+/m1/s1
• InChIKey: OMDZWAGUFJFUES-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(6-methylpyridin-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(6-methylpyridin-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(6-methyl-2-pyridinyl)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): 0.5857227
• LogD (pH = 7.4): 1.2432824
• Log P: 1.2612959
• 摩尔折射率: 102.118 cm^3
• 极化性: 41.285053 Å^3
• 极化表面积: 53.51 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: 0.92
• LOG S: -0.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4