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

• ChemBase编号: 832763
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(nn3)C(C)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C18H26N4O4S/c1-12(2)18-20-19-17(26-18)9-22-7-6-21(8-14-5-4-13(3)25-14)15-10-27(23,24)11-16(15)22/h4-5,12,15-16H,6-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ZYGOTLLHARUFOF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(5-methyl-2-furyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.25733316
• LogD (pH = 7.4): -0.05614833
• Log P: -0.052872777
• 摩尔折射率: 101.6409 cm^3
• 极化性: 39.684223 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.01
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5