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

• ChemBase编号: 749295
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncccc3)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H23N3O3S/c1-14-5-6-16(24-14)11-21-9-8-20(10-15-4-2-3-7-19-15)17-12-25(22,23)13-18(17)21/h2-7,17-18H,8-13H2,1H3/t17-,18+/m0/s1
• InChIKey: LMPBNVRZPWIDQA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-(2-pyridinylmethyl)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): 0.043990497
• LogD (pH = 7.4): 0.38327155
• Log P: 0.38973364
• 摩尔折射率: 95.0671 cm^3
• 极化性: 38.163055 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: 0.4
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4