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

• ChemBase编号: 371583
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H22N6O3S/c1-10-5-12(20-19-10)16(23)22-4-3-21(6-13-11(2)17-9-18-13)14-7-26(24,25)8-15(14)22/h5,9,14-15H,3-4,6-8H2,1-2H3,(H,17,18)(H,19,20)/t14-,15+/m1/s1
• InChIKey: KAEITVSBNKKEHG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.851233
• LogD (pH = 7.4): -2.1353261
• Log P: -2.0888216
• 摩尔折射率: 96.1149 cm^3
• 极化性: 37.15358 Å^3
• 极化表面积: 115.05 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: 2
• Log P: -2.25
• LOG S: -1.35
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3