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

• ChemBase编号: 647257
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)Cn3cncc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C16H20N4O4S/c1-18-6-7-20(14-10-25(22,23)9-13(14)18)16(21)15-3-2-12(24-15)8-19-5-4-17-11-19/h2-5,11,13-14H,6-10H2,1H3/t13-,14+/m1/s1
• InChIKey: SFVRSKKBQXQBAT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-methyloctahydrothieno[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): -1.8663975
• LogD (pH = 7.4): -1.3540609
• Log P: -1.2918243
• 摩尔折射率: 90.6546 cm^3
• 极化性: 35.45276 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.08
• LOG S: -2.25
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 3