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

• ChemBase编号: 539233
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(nc[nH]3)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N4O3S/c1-12-3-4-14(24-12)7-20-5-6-21(8-15-13(2)18-11-19-15)17-10-25(22,23)9-16(17)20/h3-4,11,16-17H,5-10H2,1-2H3,(H,18,19)/t16-,17+/m1/s1
• InChIKey: DPEIJFHKISLKQR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-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): -1.667515
• LogD (pH = 7.4): -0.5941883
• Log P: -0.5411645
• 摩尔折射率: 95.17 cm^3
• 极化性: 37.66496 Å^3
• 极化表面积: 82.44 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: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -0.55
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4