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

• ChemBase编号: 503612
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CN3CCCC3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C17H25N3O4S/c1-18-8-9-20(15-12-25(22,23)11-14(15)18)17(21)16-5-4-13(24-16)10-19-6-2-3-7-19/h4-5,14-15H,2-3,6-12H2,1H3/t14-,15+/m1/s1
• InChIKey: LOWYLURYZYKWFT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[5-(1-pyrrolidinylmethyl)-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: 0
• LogD (pH = 5.5): -1.8600107
• LogD (pH = 7.4): -0.8264259
• Log P: -0.7743092
• 摩尔折射率: 94.2742 cm^3
• 极化性: 37.234943 Å^3
• 极化表面积: 74.07 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: -0.35
• LOG S: -2.89
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3