5-{[(4aS,7aR)-4-benzyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 418583
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(no3)C(=O)N)CCN2Cc2ccccc2)C1
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C17H21N5O4S/c18-16(23)17-19-15(26-20-17)9-22-7-6-21(8-12-4-2-1-3-5-12)13-10-27(24,25)11-14(13)22/h1-5,13-14H,6-11H2,(H2,18,23)/t13-,14+/m1/s1
• InChIKey: XVPHDPUTSZRYQU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,7aR)-4-benzyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(4aS,7aR)-4-benzyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183389
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61083925
• LogD (pH = 7.4): -0.25225386
• Log P: -0.24508165
• 摩尔折射率: 98.888 cm^3
• 极化性: 38.477417 Å^3
• 极化表面积: 122.63 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: 1
• Log P: -0.3
• LOG S: -3.11
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 5