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

• ChemBase编号: 493001
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-20-8-7-19-18(20)12-22-10-9-21(11-15-5-3-2-4-6-15)16-13-25(23,24)14-17(16)22/h2-8,16-17H,9-14H2,1H3/t16-,17+/m1/s1
• InChIKey: LKUMHQNDNBMEDF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(1-methylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(1-methyl-1H-imidazol-2-yl)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): -0.5886314
• LogD (pH = 7.4): 0.41128197
• Log P: 0.44449872
• 摩尔折射率: 97.3841 cm^3
• 极化性: 38.996586 Å^3
• 极化表面积: 58.44 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: 0.7
• LOG S: -1.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4