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

• ChemBase编号: 629250
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]ccc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H21N3O4S/c1-12-4-5-13(24-12)9-19-7-8-20(17(21)14-3-2-6-18-14)16-11-25(22,23)10-15(16)19/h2-6,15-16,18H,7-11H2,1H3/t15-,16+/m1/s1
• InChIKey: WKSSWLNMEXLIEU-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16690391
• LogD (pH = 7.4): -0.118242145
• Log P: -0.117584914
• 摩尔折射率: 92.7116 cm^3
• 极化性: 36.3014 Å^3
• 极化表面积: 86.62 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: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.39
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 3