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

• ChemBase编号: 583404
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1n(ccn1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C)c1ccccn1
• InChI: InChI=1S/C17H21N5O3S/c1-20-7-6-19-16(20)10-21-8-9-22(15-12-26(24,25)11-14(15)21)17(23)13-4-2-3-5-18-13/h2-7,14-15H,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: ABRGNEQCFKWNMV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2-pyridinylcarbonyl)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): -1.5856072
• LogD (pH = 7.4): -1.0488408
• Log P: -1.0307277
• 摩尔折射率: 95.1843 cm^3
• 极化性: 37.636696 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.54
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3