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

• ChemBase编号: 336925
• 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(Cc3c(nc[nH]3)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-14-16(20-13-19-14)10-22-8-7-21(9-15-5-3-2-4-6-15)17-11-25(23,24)12-18(17)22/h2-6,13,17-18H,7-12H2,1H3,(H,19,20)/t17-,18+/m1/s1
• InChIKey: ZWXXGAYROAIYGU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0916233
• LogD (pH = 7.4): 0.13405843
• Log P: 0.1990275
• 摩尔折射率: 97.6294 cm^3
• 极化性: 39.00078 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.03
• LOG S: -0.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4