(4aS,7aR)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 668360
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc4c(c3C)ccc(c4)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H22N2O5S/c1-11-13-5-4-12(24-3)8-16(13)25-17(11)18(21)20-7-6-19(2)14-9-26(22,23)10-15(14)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ITQZQDRKVNNHGK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-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): 0.2853586
• LogD (pH = 7.4): 0.3324882
• Log P: 0.33312342
• 摩尔折射率: 96.1451 cm^3
• 极化性: 38.991657 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.35
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 2