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

• ChemBase编号: 456646
• 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]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H21N5O4S/c1-2-15-19-16(26-20-15)9-21-7-8-22(14-11-27(24,25)10-13(14)21)17(23)12-5-3-4-6-18-12/h3-6,13-14H,2,7-11H2,1H3/t13-,14+/m0/s1
• InChIKey: CPTDHAZVLXCQKX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyridin-2-ylcarbonyl)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): -0.09120098
• LogD (pH = 7.4): -0.08997379
• Log P: -0.089958124
• 摩尔折射率: 97.2002 cm^3
• 极化性: 37.843914 Å^3
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.4
• LOG S: -3.02
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4