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

• ChemBase编号: 635515
• 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)N3CCCC3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C)N1CCCC1
• InChI: InChI=1S/C17H25N3O4S/c1-13-4-5-14(24-13)10-19-8-9-20(17(21)18-6-2-3-7-18)16-12-25(22,23)11-15(16)19/h4-5,15-16H,2-3,6-12H2,1H3/t15-,16+/m1/s1
• InChIKey: WBDUFQXAULFDQU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(pyrrolidine-1-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-(pyrrolidine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-(1-pyrrolidinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 极化性: 36.990276 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50454366
• LogD (pH = 7.4): -0.45274258
• Log P: -0.45204052
• 摩尔折射率: 93.4159 cm^3

Provided by Chembridge

• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.82