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

• ChemBase编号: 768211
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(on1)C1CCCC1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H28N4O4S/c1-24-9-8-20-6-7-21(15-12-26(22,23)11-14(15)20)10-16-18-17(25-19-16)13-4-2-3-5-13/h13-15H,2-12H2,1H3/t14-,15+/m1/s1
• InChIKey: UBYVOOPVFGUUGW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methoxyethyl)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): 0.16310124
• LogD (pH = 7.4): 0.49522144
• Log P: 0.5016292
• 摩尔折射率: 97.8052 cm^3
• 极化性: 38.79757 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.2
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6