(4aS,7aR)-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 463987
• 分子式: C18H24N6O3S
• 平均质量: 404.48656
• 单一同位素质量: 404.16305966
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1n(cnn1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C(C)C)c1ccccn1
• InChI: InChI=1S/C18H24N6O3S/c1-13(2)24-12-20-21-17(24)9-22-7-8-23(16-11-28(26,27)10-15(16)22)18(25)14-5-3-4-6-19-14/h3-6,12-13,15-16H,7-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: AXZGWNADRDYGJI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-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): -1.2190616
• LogD (pH = 7.4): -1.2178123
• Log P: -1.2177964
• 摩尔折射率: 104.5679 cm^3
• 极化性: 40.456074 Å^3
• 极化表面积: 101.29 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: 7
• 质子供体: 0
• Log P: -0.43
• LOG S: -3.09
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4