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

• ChemBase编号: 602274
• 分子式: C17H19N5O4S
• 平均质量: 389.42886
• 单一同位素质量: 389.11577511
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nn(cc3)C)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H19N5O4S/c1-20-7-5-13(19-20)17(24)22-9-8-21(14-10-27(25,26)11-15(14)22)16(23)12-4-2-3-6-18-12/h2-7,14-15H,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: VNCMCUDBDCXUSW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylpyrazole-3-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -1.0388106
• LogD (pH = 7.4): -1.0387944
• Log P: -1.0387942
• 摩尔折射率: 106.8663 cm^3
• 极化性: 37.194054 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -3.34
• LOG S: -0.5
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 2