(4aR,7aS)-1-benzyl-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: 489479
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(nn3)C(C)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: CC(c1nnc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3S/c1-14(2)19-21-20-18(26-19)11-23-9-8-22(10-15-6-4-3-5-7-15)16-12-27(24,25)13-17(16)23/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: BUJUEFCZROUGSN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-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: (4aR,7aS)-1-benzyl-4-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(5-isopropyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2913975
• LogD (pH = 7.4): 0.67925304
• Log P: 0.6873193
• 摩尔折射率: 104.1003 cm^3
• 极化性: 40.995518 Å^3
• 极化表面积: 79.54 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: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.29
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5