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

• ChemBase编号: 552578
• 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]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)C(=O)c1ncccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H19N5O4S/c1-11-8-13(20-19-11)17(24)22-7-6-21(14-9-27(25,26)10-15(14)22)16(23)12-4-2-3-5-18-12/h2-5,8,14-15H,6-7,9-10H2,1H3,(H,19,20)/t14-,15+/m1/s1
• InChIKey: BFQYVDDTDFDFRJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-2H-pyrazole-3-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 9.840036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4971465
• LogD (pH = 7.4): -1.4984868
• Log P: -1.4969493
• 摩尔折射率: 96.4913 cm^3
• 极化性: 37.19218 Å^3
• 极化表面积: 116.33 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: 1
• Log P: -2.73
• LOG S: -1.02
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 2