(4aS,7aR)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 389423
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)c3cc(OC)ccc3)CCN[C@@H]2C1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCN[C@H]2[C@@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H20N2O5S/c1-24-13-4-2-3-12(9-13)16-5-6-17(25-16)18(21)20-8-7-19-14-10-26(22,23)11-15(14)20/h2-6,9,14-15,19H,7-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: NVANQVWNKCDMKA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[5-(3-methoxyphenyl)-2-furoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7394998
• LogD (pH = 7.4): -0.037961856
• Log P: -0.014997307
• 摩尔折射率: 94.4952 cm^3
• 极化性: 38.819942 Å^3
• 极化表面积: 88.85 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: 0.86
• LOG S: -2.68
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3