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

• ChemBase编号: 580407
• 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(Cc3n(ccn3)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C
• InChI: InChI=1S/C17H24N4O3S/c1-13-3-4-14(24-13)9-20-7-8-21(10-17-18-5-6-19(17)2)16-12-25(22,23)11-15(16)20/h3-6,15-16H,7-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: AECYGZQCOILPOP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(1-methylimidazol-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-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.1012621
• LogD (pH = 7.4): -0.31965524
• Log P: -0.2956933
• 摩尔折射率: 94.9247 cm^3
• 极化性: 37.66086 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 0.32
• LOG S: -1.12
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6