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

• ChemBase编号: 587573
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnccc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H21N3O4S/c1-13-4-5-15(25-13)10-20-7-8-21(17-12-26(23,24)11-16(17)20)18(22)14-3-2-6-19-9-14/h2-6,9,16-17H,7-8,10-12H2,1H3/t16-,17+/m1/s1
• InChIKey: DQAMLIZJRLEWGN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(pyridine-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-(pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-(3-pyridinylcarbonyl)octahydrothieno[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): -0.3789771
• LogD (pH = 7.4): -0.33571944
• Log P: -0.33514258
• 摩尔折射率: 95.9184 cm^3
• 极化性: 37.683025 Å^3
• 极化表面积: 83.72 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: -0.23
• LOG S: -3.05
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3