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

• ChemBase编号: 636789
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)CCC)CCN([C@@H]2C1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H22N4O3S/c1-3-4-10-7-11(16-15-10)14(19)18-6-5-17(2)12-8-22(20,21)9-13(12)18/h7,12-13H,3-6,8-9H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
• InChIKey: MWLXZXIFDXSIFQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6737473
• LogD (pH = 7.4): -0.60392475
• Log P: -0.60109144
• 摩尔折射率: 83.3064 cm^3
• 极化性: 32.633175 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.15
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3