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

• ChemBase编号: 384355
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C13H18N4O4S/c1-8-5-10(15-14-8)13(19)17-4-3-16(9(2)18)11-6-22(20,21)7-12(11)17/h5,11-12H,3-4,6-7H2,1-2H3,(H,14,15)/t11-,12+/m1/s1
• InChIKey: ONOPPGQFEGSUMP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(3-methyl-1H-pyrazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(5-methyl-2H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-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: 9.840036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5194838
• LogD (pH = 7.4): -2.520839
• Log P: -2.5193017
• 摩尔折射率: 78.3497 cm^3
• 极化性: 30.579899 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.55
• LOG S: -0.71
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 1