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

• ChemBase编号: 581467
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(nn3)c3cnccc3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)c1cccnc1)C
• InChI: InChI=1S/C18H25N5O3S/c1-13(2)9-22-6-7-23(16-12-27(24,25)11-15(16)22)10-17-20-21-18(26-17)14-4-3-5-19-8-14/h3-5,8,13,15-16H,6-7,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VKVPEHDLGHOJOF-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2962563
• LogD (pH = 7.4): -0.39266613
• Log P: -0.3523397
• 摩尔折射率: 112.5345 cm^3
• 极化性: 40.873993 Å^3
• 极化表面积: 92.43 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: 0.13
• LOG S: -1.16
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5