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

• ChemBase编号: 633101
• 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)c3n[nH]cc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H20N4O4S/c1-11-2-3-12(24-11)8-19-6-7-20(16(21)13-4-5-17-18-13)15-10-25(22,23)9-14(15)19/h2-5,14-15H,6-10H2,1H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: VUQYRAKGSJHQDI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(1H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-(1H-pyrazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 10.285412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.462472
• LogD (pH = 7.4): -0.4284557
• Log P: -0.42743585
• 摩尔折射率: 91.3907 cm^3
• 极化性: 35.451534 Å^3
• 极化表面积: 99.51 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: 1
• Log P: -1.17
• LOG S: -2.17
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 3